IngredientID 26400

Methyl trisulfide

C2H6S3

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab

Herb: 9Ingredient: 1Links: 9

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 26400
Core Entity Id: 32534
Source Entity Count: 1
Preferred Name: Methyl trisulfide
Name En
Pubchem Id: 19310
Smiles Canonical: CSSSC
Molecular Formula: C2H6S3
Molecular Weight: 126.2710
Inchikey: YWHLKYXPLRWGSE-UHFFFAOYSA-N
Inchi: InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3
Isomeric Smiles: CSSSC
Cas Id: 85931-54-0
Ob Score: 10.7160
Mol Logp: 2.2756
Num H Donors: 0
Num H Acceptors: 3
Num Rotatable Bonds: 2
Drug Likeness: 0.5210
Polar Surface Area: 75.9000
Molecular Volume: 98.4400
Alogp: 1.9760

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

Methyl Trisulfide

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Methyl trisulfide

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Methyl trisulfide

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Methyl trisulfide

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(methylthio)disulfanylmethane

Role

alias

Source

TCMBank

Preferred

Name

(methyltrisulfanyl)methane

Role

alias

Source

itcmdb_public

Preferred

Name

(methyltrisulfanyl)methane

Role

alias

Source

TCMBank

Preferred

Name

(methyltrisulfanyl)methane

Role

alias

Source

HERB_v2

Preferred

Name

1,3-Dimethyltrisulfane #

Role

alias

Source

TCMBank

Preferred

Name

1,3-Dimethyltrisulfane (ACD/Name 4.0)

Role

alias

Source

TCMBank

Preferred

Name

2,3,4-Trithiapentane

Role

alias

Source

itcmdb_public

Preferred

Name

2,3,4-Trithiapentane

Role

alias

Source

HERB_v2

Preferred

Name

2,3,4-Trithiapentane

Role

alias

Source

TCMBank

Preferred

Name

2,4-Trithiapentane

Role

alias

Source

TCMBank

Preferred

Name

3658-80-8

Role

alias

Source

HERB_v2

Preferred

Name

3658-80-8

Role

alias

Source

TCMBank

Preferred

Name

3658-80-8

Role

alias

Source

itcmdb_public

Preferred

Name

3E691T3NL1

Role

alias

Source

TCMBank

Preferred

Name

658D808

Role

alias

Source

TCMBank

Preferred

Name

79592_FLUKA

Role

alias

Source

TCMBank

Preferred

Name

85931-54-0

Role

alias

Source

TCMBank

Preferred

Name

A823301

Role

alias

Source

TCMBank

Preferred

Name

AC1L2DW2

Role

alias

Source

TCMBank

Preferred

Name

ACMC-1CKK0

Role

alias

Source

TCMBank

Preferred

Name

AI3-26172

Role

alias

Source

TCMBank

Preferred

Name

AKOS015897465

Role

alias

Source

TCMBank

Preferred

Name

AN-20923

Role

alias

Source

TCMBank

Preferred

Name

ANW-28444

Role

alias

Source

TCMBank

Preferred

Name

C-34424

Role

alias

Source

TCMBank

Preferred

Name

C08372

Role

alias

Source

TCMBank

Preferred

Name

CC-26995

Role

alias

Source

TCMBank

Preferred

Name

CH3SSSCH3

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:4614

Role

alias

Source

TCMBank

Preferred

Name

CJ-11315

Role

alias

Source

TCMBank

Preferred

Name

CTK1C3031

Role

alias

Source

TCMBank

Preferred

Name

D3418

Role

alias

Source

TCMBank

Preferred

Name

DB-003633

Role

alias

Source

TCMBank

Preferred

Name

DIMETHYLTRISULFIDE

Role

alias

Source

itcmdb_public

Preferred

Name

DMTS

Role

alias

Source

itcmdb_public

Preferred

Name

DMTS

Role

alias

Source

HERB_v2

Preferred

Name

DMTS

Role

alias

Source

TCMBank

Preferred

Name

DTXSID9063118

Role

alias

Source

TCMBank

Preferred

Name

Dimethyl trisufide

Role

alias

Source

TCMBank

Preferred

Name

Dimethyl trisulfide

Role

alias

Source

TCMBank

Preferred

Name

Dimethyl trisulfide

Role

alias

Source

HERB_v2

Preferred

Name

Dimethyl trisulfide, >=98%, FG

Role

alias

Source

TCMBank

Preferred

Name

Dimethyl trisulfide, analytical standard

Role

alias

Source

TCMBank

Preferred

Name

Dimethyl trisulphide

Role

alias

Source

itcmdb_public

Preferred

Name

Dimethyl trisulphide

Role

alias

Source

HERB_v2

Preferred

Name

Dimethyl trisulphide

Role

alias

Source

TCMBank

Preferred

Name

EINECS 222-910-9

Role

alias

Source

TCMBank

Preferred

Name

FCH1116209

Role

alias

Source

TCMBank

Preferred

Name

FEMA No. 3275

Role

alias

Source

TCMBank

Preferred

Name

FT-0625104

Role

alias

Source

TCMBank

Preferred

Name

I09-0152

Role

alias

Source

TCMBank

Preferred

Name

InChI=1/C2H6S3/c1-3-5-4-2/h1-2H

Role

alias

Source

TCMBank

Preferred

Name

Jsp006510

Role

alias

Source

TCMBank

Preferred

Name

KS-00000V9M

Role

alias

Source

TCMBank

Preferred

Name

KSC223A3D

Role

alias

Source

TCMBank

Preferred

Name

MFCD00039808

Role

alias

Source

TCMBank

Preferred

Name

Methyl trisulfide

Role

alias

Source

TCMBank

Preferred

Name

Methyl trisulfide (8CI)

Role

alias

Source

TCMBank

Preferred

Name

MolPort-003-939-109

Role

alias

Source

TCMBank

Preferred

Name

NSC 97324

Role

alias

Source

TCMBank

Preferred

Name

Q-100435

Role

alias

Source

TCMBank

Preferred

Name

RT-000574

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL446658

Role

alias

Source

TCMBank

Preferred

Name

TRA0026026

Role

alias

Source

TCMBank

Preferred

Name

Trisulfide, dimethyl

Role

alias

Source

HERB_v2

Preferred

Name

Trisulfide, dimethyl

Role

alias

Source

TCMBank

Preferred

Name

Trisulfide, dimethyl

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-3E691T3NL1

Role

alias

Source

TCMBank

Preferred

Name

W327506_ALDRICH

Role

alias

Source

TCMBank

Preferred

Name

YWHLKYXPLRWGSE-UHFFFAOYSA-N

Role

alias

Source

TCMBank

Preferred

Name

ZINC04097550

Role

alias

Source

TCMBank

Preferred

Name

dimethyltrisulfane

Role

alias

Source

HERB_v2

Preferred

Name

dimethyltrisulfane

Role

alias

Source

TCMBank

Preferred

Name

dimethyltrisulfane

Role

alias

Source

itcmdb_public

Preferred

Name

methylsulfanyldisulfanylmethane

Role

alias

Source

TCMBank

Preferred

Name

trisulfane, dimethyl-

Role

alias

Source

TCMBank

Preferred

Name

Dimethyl Trisulfide

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

大蒜

Role

TCM_name

Source

TCMBank

Preferred

Name

DA SUAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Garlic

Role

TCM_name_en

Source

TCMBank

Preferred

Name

薤白;鱼腥草

Role

TCM_name

Source

TCMBank

Preferred

Name

Allium chinense

Role

TCM_name2

Source

TCMBank

Preferred

Name

XIE BAI; Houttuynia cordata

Role

TCM_name_en

Source

TCMBank

Preferred

Name

5.理气药(22-22)

Role

level1_name

Source

TCMBank

Preferred

Name

qi-regulating medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(methylthio)disulfanylmethane(methyltrisulfanyl)methane1,3-Dimethyltrisulfane #1,3-Dimethyltrisulfane (ACD/Name 4.0)2,3,4-Trithiapentane2,4-Trithiapentane3658-80-83E691T3NL1658D80879592_FLUKA85931-54-0A823301AC1L2DW2ACMC-1CKK0AI3-26172AKOS015897465AN-20923ANW-28444C-34424C08372CC-26995CH3SSSCH3CHEBI:4614CJ-11315CTK1C3031D3418DB-003633DIMETHYLTRISULFIDEDMTSDTXSID9063118Dimethyl trisufideDimethyl trisulfideDimethyl trisulfide, >=98%, FGDimethyl trisulfide, analytical standardDimethyl trisulphideEINECS 222-910-9FCH1116209FEMA No. 3275FT-0625104I09-0152InChI=1/C2H6S3/c1-3-5-4-2/h1-2HJsp006510KS-00000V9MKSC223A3DMFCD00039808Methyl trisulfide (8CI)MolPort-003-939-109NSC 97324Q-100435RT-000574SCHEMBL446658TRA0026026Trisulfide, dimethylUNII-3E691T3NL1W327506_ALDRICHYWHLKYXPLRWGSE-UHFFFAOYSA-NZINC04097550dimethyltrisulfanemethylsulfanyldisulfanylmethanetrisulfane, dimethyl-大蒜DA SUANGarlic薤白;鱼腥草Allium chinenseXIE BAI; Houttuynia cordata5.理气药(22-22)qi-regulating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

85931-54-0

Herb

HBIN024087HBIN035453

Npass

NPC88603

Tcmid

6416

Tcmsp

MOL007628

Sym Map

SMIT09026SMIT15180

Pub Chem

19310

Tcmbank

TCMBANKIN061945TCMBANKIN051719TCMBANKIN057654

Etcm Ingredient

Dimethyl trisulfide

Itcmdb Generated

ITX-INGREDIENT-0401DD2B6EB9ITX-INGREDIENT-3E318D679F91ITX-INGREDIENT-DFCBEA45CB62

Attributes

Merged source attributes and domain-specific metadata.

1.52192

1.85994

2.10425

Bic

0.76096

Cic

0.8

Phi

6.11049

Sic

0.65545

Log D

1.976

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

1.976

Chi 0

4.12132

Chi 1

2.41421

Chi 2

1.35355

In Ch I

InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3

Mol Wt

126.271

Pmi X

6.59951

Cas Id

85931-54-0

Energy

0.36

Sc 3 C

Sc 3 P

Smiles

CSSSC

Zagreb

37 Flag

Chi 3 C

Chi 3 P

0.7071

Chi V 0

5.67423

Chi V 1

5.44948

Chi V 2

4.83711

C Count

Kappa 1

Kappa 2

Kappa 3

Mol Log P

2.2756

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

34.773

Chi 3 Ch

Dipole X

-0.00001

Dipole Y

Dipole Z

-0.00001

Iac Mean

1.43537

In Ch Ikey

YWHLKYXPLRWGSE-UHFFFAOYSA-N

Is Chiral

Ob Score

10.71610.71618

Suppress

Tcm Name

大蒜

Admet Bbb

0.457

Chi V 3 C

Chi V 3 P

3.67423

Es Sum D O

Es Sum T N

E Adj Equ

15.2709

E Adj Mag

15.5098

Hba Count

Hbd Count

Iac Total

15.7891

Jurs Rasa

Jurs Rncg

0.40617

Jurs Rncs

17.5618

Jurs Rpcg

Jurs Rpcs

Jurs Rpsa

Jurs Sasa

263.246

Jurs Tasa

263.246

Jurs Tpsa

Num Atoms

Num Bonds

Num Rings

Shadow Xy

32.7719

Shadow Xz

28.472

Shadow Yz

12.8382

Shadow Nu

2.70894

Tcm Name2

DA SUAN

V Adj Equ

22.6095

V Adj Mag

Mol2 Path

/TCM_database/2003_3d_all/2539.mol2

Reference

Chi V 3 Ch

Dipole Mag

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

Es Sum Ss O

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

6.05

Kappa 2 Am

5.04999

Kappa 3 Am

5.05

Num Hdonors

Num Chains

Num Rings3

Num Rings4

Num Rings5

Num Rings6

Num Rings7

Num Rings8

Es Count D O

Es Count T N

Es Sum Aa Ch

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

Es Sum S Ch3

4.141

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-263.246

Jurs Dpsa 3

9.45177

Jurs Fnsa 1

Jurs Fnsa 2

-0.21168

Jurs Fnsa 3

-0.03591

Jurs Fpsa 1

Jurs Fpsa 2

Jurs Fpsa 3

Jurs Pnsa 1

263.246

Jurs Pnsa 2

-55.7222

Jurs Pnsa 3

-9.45178

Jurs Ppsa 1

Jurs Ppsa 3

Jurs Wnsa 1

69.2983

Jurs Wnsa 2

-14.6686

Jurs Wnsa 3

-2.48815

Jurs Wpsa 1

Jurs Wpsa 3

Num Pi Bonds

Tcm Name En

Garlic

Level1 Name

5.理气药(22-22)

Admet Psa 2 D

Es Count Aa N

Es Count Aa O

Es Count D Nh

Es Count Dd C

Es Count Ds N

Es Count S Oh

Es Count Ss O

Es Count T Ch

Es Count Ts C

Es Sum Ss Ch2

Es Sum Ss Nh2

Es Sum Sss Ch

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

1.976

Admet Ext Ppb

-5.54773

Drug Likeness

0.521

Es Count Aa Ch

Es Count Aa Nh

Es Count Aaa C

Es Count Aas C

Es Count Aas N

Es Count D Ch2

Es Count Dds N

Es Count Ds Ch

Es Count Dss C

Es Count S Ch3

Es Count S Nh2

Es Count S Nh3

Es Count Ss Nh

Es Count Sss N

Es Sum Sssss P

Num Hacceptors

Num Fragments

Num Hydrogens

Num Ring Bonds

Organic Count

Rad Of Gyration

2.04629

Shadow Xyfrac

0.69632

Shadow Xzfrac

0.81095

Shadow Yzfrac

0.73894

Strain Energy

0.4

Es Count Ss Ch2

Es Count Ss Nh2

Es Count Sss Ch

Es Count Sss Nh

Es Count Ssss C

Es Count Ssss N

Molecular Mass

125.963

Molecular Sasa

280.015

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

9.75238

Shadow Ylength

4.8259

Shadow Zlength

3.60006

Level1 Name En

qi-regulating medicinal

Admet Bbb Level

Isomeric Smiles

CSSSC

Molecular Savol

261.529

Molecule Weight

126.29

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-1.96954

Admet Solubility

-1.748

Canonical Smiles

CSSSC

Herb Alias Names

Dimethyl trisulfide3658-80-8Trisulfide, dimethylDimethyl trisulphideDIMETHYLTRISULFIDE2,3,4-Trithiapentane(methyltrisulfanyl)methanedimethyltrisulfaneDMTS

Minimized Energy

-0.04

Molecular Weight

125.960

Molecular Volume

98.44

Molecular Weight

126.26 g/mol

Molecule Formula

C2H6S3

Num Macro Chains

Molecular Formula

C2H6S3

Molecular Formula

C2H6S3

Molecular Formula

C2H6S3

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

102.321

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-1.242

Admet Ext Hepatotoxic

-3.40087

Admet Unknown Alog P98

Molecular Surface Area

140.9

Num Explicit Hydrogens

Num H Donors Lipinski

Num Pseudo Stereo Atoms

Admet Absorption Level

Admet Solubility Level

Admet Ext Ppb#Prediction

Num H Acceptors Lipinski

Molecular Polar Surface Area

75.9

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.365

Admet Ext Ppb Applicability#Md

8.23275

Fda Maximum Daily Dose (Fdamdd)

0.111

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

11.6405

Admet Ext Ppb Applicability#Mdpvalue

0.999943

Molecular Fractional Polar Surface Area

0.538

Admet Ext Hepatotoxic Applicability#Md

6.84056

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.006295

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.997823

Quantitative Estimate Of Drug Likeness（Qed）

0.521