2-[(3-methylphenyl)sulfanylmethylidene]butanenitrile

C12H13NS — CID 139616122

IUPAC2-[(3-methylphenyl)sulfanylmethylidene]butanenitrile
SMILESCCC(C#N)=CSc1cccc(C)c1
InChIInChI=1S/C12H13NS/c1-3-11(8-13)9-14-12-6-4-5-10(2)7-12/h4-7,9H,3H2,1-2H3
InChIKeyPEIMDOXCCMENCK-UHFFFAOYSA-N
MW203.31 g/mol
LogP3.90
Rot. Bonds3

About 2-[(3-methylphenyl)sulfanylmethylidene]butanenitrile

2-[(3-methylphenyl)sulfanylmethylidene]butanenitrile (PubChem CID 139616122) has the molecular formula C12H13NS and a molecular weight of 203.31 g/mol. Its IUPAC name is 2-[(3-methylphenyl)sulfanylmethylidene]butanenitrile.

Molecular Properties

Compound Name2-[(3-methylphenyl)sulfanylmethylidene]butanenitrile
PubChem CID139616122
Molecular FormulaC12H13NS
Molecular Weight203.31 g/mol
Exact Mass203.08
IUPAC Name2-[(3-methylphenyl)sulfanylmethylidene]butanenitrile
SMILESCCC(C#N)=CSc1cccc(C)c1
InChIInChI=1S/C12H13NS/c1-3-11(8-13)9-14-12-6-4-5-10(2)7-12/h4-7,9H,3H2,1-2H3
InChIKeyPEIMDOXCCMENCK-UHFFFAOYSA-N
XLogP3.90
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromophenyl)sulfanylmethylidene]butanenitrile
CID 139616155
2-[bis[(3-methylphenyl)sulfanyl]methylidene]propanedinitrile
CID 86186049
2-[(2-ethyl-4-methylphenyl)methylidene]butanenitrile
CID 175214868
cyanic acid;1,3-xylene
CID 174785758
bis(acetonitrile);azane;1,3-xylene
CID 70638628
ethyl (E)-2-cyano-3-phenylsulfanylprop-2-enoate
CID 6081239
1-(3-methylphenyl)sulfanyl-3,3-dipropylcyclobutane-1-carbonitrile
CID 66109812
(3-methylphenyl)sulfanyl propanimidothioate
CID 87552380
2,2-dimethyl-4-(3-methylphenyl)sulfanylbutanenitrile
CID 65176604
(E)-6-(3-methylphenyl)sulfanylhex-4-en-2-one
CID 123267941
4-methyl-2-(3-methylphenyl)sulfanylbenzonitrile
CID 63538453
S-(3-methylphenyl)thiohydroxylamine;pentahydrofluoride
CID 173046661

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)sulfanylmethylidene]butanenitrile?
The IUPAC name of 2-[(3-methylphenyl)sulfanylmethylidene]butanenitrile (CID 139616122) is 2-[(3-methylphenyl)sulfanylmethylidene]butanenitrile.
What is the SMILES notation for 2-[(3-methylphenyl)sulfanylmethylidene]butanenitrile?
The canonical SMILES for 2-[(3-methylphenyl)sulfanylmethylidene]butanenitrile is CCC(C#N)=CSc1cccc(C)c1.
What is the InChIKey of 2-[(3-methylphenyl)sulfanylmethylidene]butanenitrile?
The InChIKey is PEIMDOXCCMENCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NS/c1-3-11(8-13)9-14-12-6-4-5-10(2)7-12/h4-7,9H,3H2,1-2H3.
What are the key properties of 2-[(3-methylphenyl)sulfanylmethylidene]butanenitrile?
2-[(3-methylphenyl)sulfanylmethylidene]butanenitrile has a molecular weight of 203.31 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)sulfanylmethylidene]butanenitrile is sourced from PubChem (CID 139616122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).