ITCMDBv1
IngredientID 8509

7-methylthioheptanenitrile

C8H15NS

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
8509
Core Entity Id
12629
Source Entity Count
1
Preferred Name
7-methylthioheptanenitrile
Name En
Pubchem Id
5319789
Smiles Canonical
CSCCCCCCC#N
Molecular Formula
C8H15NS
Molecular Weight
157.2820
Inchikey
MAMGGQVRQMBXMB-UHFFFAOYSA-N
Inchi
InChI=1S/C8H15NS/c1-10-8-6-4-2-3-5-7-9/h2-6,8H2,1H3
Isomeric Smiles
CSCCCCCCC#N
Cas Id
Ob Score
Mol Logp
2.8235
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
6
Drug Likeness
0.5530
Polar Surface Area
49.0900
Molecular Volume
147.8300
Alogp
2.4630

Names

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

Name
7-Methylthioheptanenitrile
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
7-Methylthioheptanenitrile
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7-methylthioheptanenitrile
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-methylthioheptanenitrile
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-methylthioheptanenitrile
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-(METHYLSULFANYL)HEPTANENITRILE
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-(METHYLSULFANYL)HEPTANENITRILE
Role
alias
Source
SymMap_v2
Preferred
No
Name
7-(METHYLSULFANYL)HEPTANENITRILE
Role
alias
Source
HERB_v2
Preferred
No
Name
7-(Methylthio)heptanenitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-(Methylthio)heptanenitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
7-(Methylthio)heptanenitrile
Role
alias
Source
TCMBank
Preferred
No
Name
7-Methylthioheptanenitrile
Role
alias
Source
SymMap_v2
Preferred
No
Name
7-methylsulanylheptanenitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
7-methylsulanylheptanenitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-methylsulfanylheptanenitrile
Role
alias
Source
TCMBank
Preferred
No
Name
75272-78-5
Role
alias
Source
TCMBank
Preferred
No
Name
75272-78-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
75272-78-5
Role
alias
Source
HERB_v2
Preferred
No
Name
75272-78-5
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1NSYM4
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1NSYM4
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:187267
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:187267
Role
alias
Source
itcmdb_public
Preferred
No
Name
CTK2G9225
Role
alias
Source
SymMap_v2
Preferred
No
Name
CTK2G9225
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID90415760
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90415760
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID90415760
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID90415760
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heptanenitrile, 7-(methylthio)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Heptanenitrile, 7-(methylthio)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Heptanenitrile, 7-(methylthio)-
Role
alias
Source
TCMBank
Preferred
No
Name
Heptanenitrile, 7-(methylthio)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
MAMGGQVRQMBXMB-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
MAMGGQVRQMBXMB-UHFFFAOYSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
MAMGGQVRQMBXMB-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
MAMGGQVRQMBXMB-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q63409592
Role
alias
Source
HERB_v2
Preferred
No
Name
Q63409592
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

7-(METHYLSULFANYL)HEPTANENITRILE7-(Methylthio)heptanenitrile7-methylsulanylheptanenitrile7-methylsulfanylheptanenitrile75272-78-5AC1NSYM4CHEBI:187267CTK2G9225DTXSID90415760Heptanenitrile, 7-(methylthio)-MAMGGQVRQMBXMB-UHFFFAOYSA-NQ63409592

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN013365
Npass
NPC248367
Tcmid
14752
Sym Map
SMIT16723
Pub Chem
5319789
Tcmbank
TCMBANKIN038224

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.16096
Jx
2.65775
Jy
2.71535
Bic
0.62465
Cic
1.16096
Phi
8.69856
Sic
0.65051
Log D
2.463
Sc 0
10
Sc 1
9
Sc 2
8
Type
Other ingredients
Alog P
2.463
Chi 0
7.65685
Chi 1
4.91421
Chi 2
3.12132
In Ch I
InChI=1S/C8H15NS/c1-10-8-6-4-2-3-5-7-9/h2-6,8H2,1H3
Mol Wt
157.282
Pmi X
6.4652
Energy
3.23
Sc 3 C
0
Sc 3 P
7
Smiles
CSCCCCCCC#N
Zagreb
34
Chi 3 C
0
Chi 3 P
1.9571
Chi V 0
7.41459
Chi V 1
5.16793
Chi V 2
3.30072
Kappa 1
10
Kappa 2
9
Kappa 3
9.14285
Mol Log P
2.823480000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
47.507
Chi 3 Ch
0
Dipole X
3.07111
Dipole Y
0.07669
Dipole Z
-1e-05
Iac Mean
1.33972
In Ch Ikey
MAMGGQVRQMBXMB-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Admet Bbb
0.244
Chi V 3 C
0
Chi V 3 P
2.08396
Es Sum D O
0
Es Sum T N
8.214
E Adj Equ
58.0739
E Adj Mag
64
Hba Count
0
Hbd Count
0
Iac Total
33.493
Jurs Rasa
1
Jurs Rncg
0.34294
Jurs Rncs
19.6523
Jurs Rpcg
0.6393
Jurs Rpcs
17.757
Jurs Rpsa
0
Jurs Sasa
370.808
Jurs Tasa
370.808
Jurs Tpsa
0
Num Atoms
10
Num Bonds
9
Num Rings
0
Shadow Xy
51.6853
Shadow Xz
45.0496
Shadow Yz
12.2668
Shadow Nu
4.20386
V Adj Equ
68.0077
V Adj Mag
75.0586
Mol2 Path
/TCM_database/2003_3d_all/5870.mol2
Reference
1323
Chi V 3 Ch
0
Dipole Mag
3.07207
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
2.153
Kappa 1 Am
9.84
Kappa 2 Am
8.84
Kappa 3 Am
8.98619
Num Hdonors
0
Num Chains
1
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
1
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
2.134
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-249.079
Jurs Dpsa 3
28.1022
Jurs Fnsa 1
0.83585
Jurs Fnsa 2
-0.48336
Jurs Fnsa 3
-0.06801
Jurs Fpsa 1
0.16414
Jurs Fpsa 2
0.01595
Jurs Fpsa 3
0.00778
Jurs Pnsa 1
309.944
Jurs Pnsa 2
-179.234
Jurs Pnsa 3
-25.2166
Jurs Ppsa 1
60.8646
Jurs Ppsa 3
2.88561
Jurs Wnsa 1
114.93
Jurs Wnsa 2
-66.4615
Jurs Wnsa 3
-9.35054
Jurs Wpsa 1
22.5691
Jurs Wpsa 3
1.07001
Num Pi Bonds
0
Admet Psa 2 D
22.935
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
1
Es Sum Ss Ch2
6.93
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
1
Num H Donors
0
Admet Alog P98
2.463
Admet Ext Ppb
-3.6164
Drug Likeness
0.553
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
2
Num Fragments
1
Num Hydrogens
15
Num Ring Bonds
0
Organic Count
10
Rad Of Gyration
3.75935
Shadow Xyfrac
0.72532
Shadow Xzfrac
0.82686
Shadow Yzfrac
0.72368
Strain Energy
0.11
Es Count Ss Ch2
6
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
157.093
Molecular Sasa
370.967
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.1339
Shadow Ylength
4.70847
Shadow Zlength
3.6
Admet Bbb Level
1
Isomeric Smiles
CSCCCCCCC#N
Molecular Savol
326.917
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.47931
Admet Solubility
-2.076
Canonical Smiles
CSCCCCCCC#N
Herb Alias Names
7-(Methylthio)heptanenitrileHeptanenitrile, 7-(methylthio)-75272-78-57-methylsulanylheptanenitrileDTXSID90415760CHEBI:187267MAMGGQVRQMBXMB-UHFFFAOYSA-N7-(METHYLSULFANYL)HEPTANENITRILEQ63409592
Minimized Energy
3.12
Molecular Volume
147.83
Molecular Weight
157.28 g/mol
Num Macro Chains
0
Molecular Formula
C8H15NS
Molecular Formula
C8H15NS
Num Rotatable Bonds
6
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
10
Num Explicit Bonds
9
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
6
Molecular Polar Sasa
85.6445
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.353
Admet Ext Hepatotoxic
-2.67309
Admet Unknown Alog P98
0
Molecular Surface Area
202.58
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
49.09
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.23
Admet Ext Ppb Applicability#Md
11.2595
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.0973
Admet Ext Ppb Applicability#Mdpvalue
0.355382
Molecular Fractional Polar Surface Area
0.242
Admet Ext Hepatotoxic Applicability#Md
6.30312
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.018446
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999876