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Herb: 2Ingredient: 1Target: 3Links: 5
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4734
- Core Entity Id
- 8452
- Source Entity Count
- 1
- Preferred Name
- 3-methylsulfinyl propyl isothiocyanate
- Name En
- Pubchem Id
- 10455
- Smiles Canonical
- CS(=O)CCCN=C=S
- Molecular Formula
- C5H9NOS2
- Molecular Weight
- 163.2670
- Inchikey
- LELAOEBVZLPXAZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H9NOS2/c1-9(7)4-2-3-6-5-8/h2-4H2,1H3
- Isomeric Smiles
- CS(=O)CCCN=C=S
- Cas Id
- Ob Score
- Mol Logp
- 0.8578
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3490
- Polar Surface Area
- 80.7300
- Molecular Volume
- 124.8500
- Alogp
- 0.5770
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Methylsulfinyl propyl isothiocyanate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-methylsulfinyl propyl isothiocyanate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-methylsulfinyl propyl isothiocyanate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-methylsulfinyl propyl isothiocyanate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-Isothiocyanato-3-(methylsulfinyl)propane
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Isothiocyanato-3-(methylsulfinyl)propane
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methylsulfinylpropyl isothiocyanate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methylsulfinylpropyl isothiocyanate
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methylsulphinylpropylisothiocyanate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methylsulphinylpropylisothiocyanate
Role
alias
Source
HERB_v2
Preferred
No
Name
3-isothiocyanatopropyl methyl sulfoxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-isothiocyanatopropyl methyl sulfoxide
Role
alias
Source
HERB_v2
Preferred
No
Name
505-44-2
Role
alias
Source
HERB_v2
Preferred
No
Name
505-44-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Iberin
Role
alias
Source
HERB_v2
Preferred
No
Name
Iberin
Role
alias
Source
itcmdb_public
Preferred
No
Name
METHYLSULFINYLPROPYLISOTHIOCYANATE
Role
alias
Source
HERB_v2
Preferred
No
Name
METHYLSULFINYLPROPYLISOTHIOCYANATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 321801
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 321801
Role
alias
Source
itcmdb_public
Preferred
No
Name
RZ680L4LP3
Role
alias
Source
HERB_v2
Preferred
No
Name
RZ680L4LP3
Role
alias
Source
itcmdb_public
Preferred
No
Name
甘蓝
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAN LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cabbage
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Isothiocyanato-3-(methylsulfinyl)propane3-Methylsulfinylpropyl isothiocyanate3-Methylsulphinylpropylisothiocyanate3-isothiocyanatopropyl methyl sulfoxide505-44-2IberinMETHYLSULFINYLPROPYLISOTHIOCYANATENSC 321801RZ680L4LP3甘蓝GAN LANCabbage
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008966
Npass
NPC305935
Tcmid
14722
Pub Chem
10455
Tcmbank
TCMBANKIN034659TCMBANKIN056643
Etcm Ingredient
3-Methylsulfinyl propyl isothiocyanate
Itcmdb Generated
ITX-INGREDIENT-D40292E18027ITX-INGREDIENT-E77C3B2FEFE6
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.9477
Jx
2.86619
Jy
3.09054
Bic
0.85207
Cic
0.22222
Phi
6.04203
Sic
0.92989
Log D
0.529
Sc 0
9
Sc 1
8
Sc 2
8
Alog P
0.577
Chi 0
7.11288
Chi 1
4.27005
Chi 2
3.24318
In Ch I
InChI=1S/C5H9NOS2/c1-9(7)4-2-3-6-5-8/h2-4H2,1H3
Mol Wt
163.267
Pmi X
12.9291
Energy
9.61
Sc 3 C
1
Sc 3 P
6
Smiles
CS(=O)CCCN=C=S
Zagreb
32
Chi 3 C
0.40824
Chi 3 P
1.63502
Chi V 0
6.92627
Chi V 1
4.74297
Chi V 2
3.34108
Kappa 1
9
Kappa 2
6.125
Kappa 3
8
Mol Log P
0.8578
Sc 3 Ch
0
Alog P Mr
44.784
Chi 3 Ch
0
Dipole X
-2.92936
Dipole Y
-3.65976
Dipole Z
-0.26717
Iac Mean
1.82887
In Ch Ikey
LELAOEBVZLPXAZ-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
甘蓝
Admet Bbb
-0.429
Chi V 3 C
0.35355
Chi V 3 P
1.75895
Es Sum D O
10.429
Es Sum T N
0
E Adj Equ
51.9218
E Adj Mag
64
Hba Count
2
Hbd Count
0
Iac Total
32.9197
Jurs Rasa
0.75526
Jurs Rncg
0.58501
Jurs Rncs
28.0818
Jurs Rpcg
0.87568
Jurs Rpcs
13.522
Jurs Rpsa
0.24473
Jurs Sasa
343.234
Jurs Tasa
259.232
Jurs Tpsa
84.0026
Num Atoms
9
Num Bonds
8
Num Rings
0
Shadow Xy
46.6231
Shadow Xz
38.003
Shadow Yz
15.3464
Shadow Nu
3.54473
Tcm Name2
GAN LAN
V Adj Equ
58.0739
V Adj Mag
64
Mol2 Path
/TCM_database/2003_3d_all/5847.mol2
Reference
1322
Chi V 3 Ch
0
Dipole Mag
4.69534
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
2.25
Es Sum Ds N
3.674
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.95
Kappa 2 Am
6.07578
Kappa 3 Am
7.95
Num Hdonors
0
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
1
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
1.681
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-210.91
Jurs Dpsa 3
58.6141
Jurs Fnsa 1
0.80723
Jurs Fnsa 2
-0.85698
Jurs Fnsa 3
-0.12926
Jurs Fpsa 1
0.19276
Jurs Fpsa 2
0.16514
Jurs Fpsa 3
0.04151
Jurs Pnsa 1
277.072
Jurs Pnsa 2
-294.142
Jurs Pnsa 3
-44.3635
Jurs Ppsa 1
66.1621
Jurs Ppsa 3
14.2507
Jurs Wnsa 1
95.1005
Jurs Wnsa 2
-100.96
Jurs Wnsa 3
-15.2271
Jurs Wpsa 1
22.7091
Jurs Wpsa 3
4.89131
Num Pi Bonds
0
Tcm Name En
Cabbage
Admet Psa 2 D
28.624
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
1
Es Count Ds N
1
Es Count S Oh
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.204
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
0.577
Admet Ext Ppb
-3.49425
Drug Likeness
0.349
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
1
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
3
Num Fragments
1
Num Hydrogens
9
Num Ring Bonds
0
Organic Count
9
Rad Of Gyration
3.06582
Shadow Xyfrac
0.61948
Shadow Xzfrac
0.80971
Shadow Yzfrac
0.7228
Strain Energy
1.98
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
163.013
Molecular Sasa
323.989
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.8984
Shadow Ylength
5.83491
Shadow Zlength
3.63873
Admet Bbb Level
2
Isomeric Smiles
CS(=O)CCCN=C=S
Molecular Savol
298.606
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-9.69547
Admet Solubility
-0.694
Canonical Smiles
CS(=O)CCCN=C=S
Herb Alias Names
Iberin505-44-23-Methylsulfinylpropyl isothiocyanate1-Isothiocyanato-3-(methylsulfinyl)propane1-isothiocyanato-3-methylsulfinylpropane3-MethylsulphinylpropylisothiocyanateNSC 3218013-isothiocyanatopropyl methyl sulfoxideMETHYLSULFINYLPROPYLISOTHIOCYANATERZ680L4LP3
Minimized Energy
7.63
Molecular Weight
163.010
Molecular Volume
124.85
Molecular Weight
163.3 g/mol
Num Macro Chains
0
Molecular Formula
C5H9NOS2
Molecular Formula
C5H9NOS2
Molecular Formula
C5H9NOS2
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
9
Num Explicit Bonds
8
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
4
Molecular Polar Sasa
147.287
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.456
Admet Ext Hepatotoxic
-2.90653
Admet Unknown Alog P98
0
Molecular Surface Area
184.3
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
80.73
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.454
Admet Ext Ppb Applicability#Md
9.39712
Fda Maximum Daily Dose (Fdamdd)
0.276
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.4292
Admet Ext Ppb Applicability#Mdpvalue
0.98425
Molecular Fractional Polar Surface Area
0.438
Admet Ext Hepatotoxic Applicability#Md
8.3846
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000108
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.755086
Quantitative Estimate Of Drug Likeness（Qed）
0.267