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Herb: 7Ingredient: 1Target: 3Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2457
- Core Entity Id
- 5918
- Source Entity Count
- 1
- Preferred Name
- 2-propanethiol
- Name En
- Pubchem Id
- 6364
- Smiles Canonical
- CC(C)S
- Molecular Formula
- C3H8S
- Molecular Weight
- 76.1640
- Inchikey
- KJRCEJOSASVSRA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3
- Isomeric Smiles
- CC(C)S
- Cas Id
- Ob Score
- Mol Logp
- 1.3246
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4130
- Polar Surface Area
- 38.7900
- Molecular Volume
- 73.4000
- Alogp
- 1.3390
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-propanethiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-propanethiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-Methylethanethiol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Methylethanethiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Mercaptopropane
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Mercaptopropane
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propylmercaptan
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propylmercaptan
Role
alias
Source
HERB_v2
Preferred
No
Name
75-33-2
Role
alias
Source
HERB_v2
Preferred
No
Name
75-33-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
ISOPROPYL MERCAPTAN
Role
alias
Source
HERB_v2
Preferred
No
Name
Isopropanethiol
Role
alias
Source
HERB_v2
Preferred
No
Name
Isopropanethiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isopropylmercaptan
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isopropylthiol
Role
alias
Source
HERB_v2
Preferred
No
Name
Isopropylthiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propane-2-thiol
Role
alias
Source
HERB_v2
Preferred
No
Name
Propane-2-thiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
马铃薯
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MA LING SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Potato
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Methylethanethiol2-Mercaptopropane2-Propylmercaptan75-33-2ISOPROPYL MERCAPTANIsopropanethiolIsopropylmercaptanIsopropylthiolPropane-2-thiol马铃薯MA LING SHUPotato
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006336HBIN040823
Npass
NPC264395
Tcmid
1790033396
Pub Chem
6364
Tcmbank
TCMBANKIN054484TCMBANKIN059275
Etcm Ingredient
Propane-2-thiol
Itcmdb Generated
ITX-INGREDIENT-2C2FD2A7EEE5ITX-INGREDIENT-5D7C11C95FEF
Attributes
Merged source attributes and domain-specific metadata.
Ic
0.81127
Jx
2.2462
Jy
2.30408
Bic
0.51185
Cic
1.18872
Phi
1.79275
Sic
0.40563
Log D
1.339
Sc 0
4
Sc 1
3
Sc 2
3
Alog P
1.339
Chi 0
3.57735
Chi 1
1.73205
Chi 2
1.73205
In Ch I
InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3
Mol Wt
76.164
Pmi X
8.33091
Energy
0.04
Sc 3 C
1
Sc 3 P
0
Smiles
C([H])([H])([H])C([H])(S[H])C([H])([H])[H]
Zagreb
12
Chi 3 C
0.57735
Chi 3 P
0
Chi V 0
3.91899
Chi V 1
1.92929
Chi V 2
2.12654
Kappa 1
4
Kappa 2
1.33333
Kappa 3
0
Mol Log P
1.3246
Sc 3 Ch
0
Alog P Mr
23.554
Chi 3 Ch
0
Dipole X
0
Dipole Y
-0.00001
Dipole Z
-0.00001
Iac Mean
1.18872
In Ch Ikey
KJRCEJOSASVSRA-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
马铃薯
Chi V 3 C
0.77459
Chi V 3 P
0
Es Sum D O
0
Es Sum T N
0
E Adj Equ
8.26466
E Adj Mag
15.5098
Hba Count
0
Hbd Count
0
Iac Total
14.2647
Jurs Rasa
1
Jurs Rncg
0.61253
Jurs Rncs
44.6129
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
207.846
Jurs Tasa
207.846
Jurs Tpsa
0
Num Atoms
4
Num Bonds
3
Num Rings
0
Shadow Xy
22.9932
Shadow Xz
17.6197
Shadow Yz
16.4163
Shadow Nu
1.54965
Tcm Name2
MA LING SHU
V Adj Equ
15.2709
V Adj Mag
15.5098
Mol2 Path
/TCM_database/2003_3d_all/7043.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
0
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
4.34999
Kappa 2 Am
1.6485
Kappa 3 Am
0
Num Hdonors
1
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
4.061
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-207.846
Jurs Dpsa 3
19.4026
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.28796
Jurs Fnsa 3
-0.09336
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
207.846
Jurs Pnsa 2
-59.8512
Jurs Pnsa 3
-19.4026
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
43.2
Jurs Wnsa 2
-12.4398
Jurs Wnsa 3
-4.03275
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Potato
Admet Psa 2 D
0
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.527
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
1
Admet Alog P98
1.339
Admet Ext Ppb
-3.99894
Drug Likeness
0.413
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
1
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
0
Organic Count
4
Rad Of Gyration
1.05428
Shadow Xyfrac
0.6387
Shadow Xzfrac
0.72096
Shadow Yzfrac
0.70666
Strain Energy
0.04
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
76.0347
Molecular Sasa
233.215
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
6.15402
Shadow Ylength
5.84975
Shadow Zlength
3.97121
Admet Bbb Level
4
Isomeric Smiles
CC(C)S
Molecular Savol
210.214
Num Atom Classes
3
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.21483
Admet Solubility
-1.11
Canonical Smiles
CC(C)S
Herb Alias Names
Propane-2-thiolISOPROPYL MERCAPTAN75-33-2IsopropanethiolIsopropylthiol2-Mercaptopropane2-Propylmercaptan1-MethylethanethiolIsopropylmercaptan
Minimized Energy
0
Molecular Weight
76.030
Molecular Volume
73.4
Molecular Weight
76.1606
Num Macro Chains
0
Molecular Formula
C3H8S
Molecular Formula
C3H8S
Molecular Formula
C3H8S
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
4
Num Explicit Bonds
3
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
0
Molecular Polar Sasa
84.6087
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
0.469
Admet Ext Hepatotoxic
-2.07823
Admet Unknown Alog P98
0
Molecular Surface Area
106.28
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
0
Molecular Polar Surface Area
38.79
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.362
Admet Ext Ppb Applicability#Md
7.47811
Fda Maximum Daily Dose (Fdamdd)
0.120
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.24549
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.364
Admet Ext Hepatotoxic Applicability#Md
6.05433
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.304847
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999975
Quantitative Estimate Of Drug Likeness（Qed）
0.413