2-(2-methylprop-2-enylsulfanylmethyl)benzonitrile

C12H13NS — CID 82178449

IUPAC2-(2-methylprop-2-enylsulfanylmethyl)benzonitrile
SMILESC=C(C)CSCc1ccccc1C#N
InChIInChI=1S/C12H13NS/c1-10(2)8-14-9-12-6-4-3-5-11(12)7-13/h3-6H,1,8-9H2,2H3
InChIKeyHUDJXNCHPJHNNV-UHFFFAOYSA-N
MW203.31 g/mol
LogP3.37
Rot. Bonds4

About 2-(2-methylprop-2-enylsulfanylmethyl)benzonitrile

2-(2-methylprop-2-enylsulfanylmethyl)benzonitrile (PubChem CID 82178449) has the molecular formula C12H13NS and a molecular weight of 203.31 g/mol. Its IUPAC name is 2-(2-methylprop-2-enylsulfanylmethyl)benzonitrile.

Molecular Properties

Compound Name2-(2-methylprop-2-enylsulfanylmethyl)benzonitrile
PubChem CID82178449
Molecular FormulaC12H13NS
Molecular Weight203.31 g/mol
Exact Mass203.08
IUPAC Name2-(2-methylprop-2-enylsulfanylmethyl)benzonitrile
SMILESC=C(C)CSCc1ccccc1C#N
InChIInChI=1S/C12H13NS/c1-10(2)8-14-9-12-6-4-3-5-11(12)7-13/h3-6H,1,8-9H2,2H3
InChIKeyHUDJXNCHPJHNNV-UHFFFAOYSA-N
XLogP3.37
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(cyanomethylsulfanylmethyl)benzonitrile
CID 82178139
N-[(2R)-butan-2-yl]-2-[(2-cyanophenyl)methylsulfanyl]acetamide
CID 8967589
methyl 4-[(2-cyanophenyl)methylsulfanyl]butanoate
CID 82178721
N-benzyl-2-[(2-cyanophenyl)methylsulfanyl]acetamide
CID 8967089
2-[(3,5-dimethylphenyl)methylsulfanylmethyl]benzonitrile
CID 71628583
2-[(2-cyanophenyl)methylsulfanylmethyl]benzoic acid
CID 82178025
2-(disulfanylmethyl)benzonitrile
CID 129166885
CID 143152957
CID 143152957
2-[(2-cyanophenyl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 8967852
2-(3-cyanopropylsulfanylmethyl)benzonitrile
CID 82531261
2-[(3-amino-2-methylpropyl)sulfanylmethyl]benzonitrile
CID 66226303
methyl 4-[[2-[(2-cyanophenyl)methylsulfanyl]acetyl]amino]benzoate
CID 8967384

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enylsulfanylmethyl)benzonitrile?
The IUPAC name of 2-(2-methylprop-2-enylsulfanylmethyl)benzonitrile (CID 82178449) is 2-(2-methylprop-2-enylsulfanylmethyl)benzonitrile.
What is the SMILES notation for 2-(2-methylprop-2-enylsulfanylmethyl)benzonitrile?
The canonical SMILES for 2-(2-methylprop-2-enylsulfanylmethyl)benzonitrile is C=C(C)CSCc1ccccc1C#N.
What is the InChIKey of 2-(2-methylprop-2-enylsulfanylmethyl)benzonitrile?
The InChIKey is HUDJXNCHPJHNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NS/c1-10(2)8-14-9-12-6-4-3-5-11(12)7-13/h3-6H,1,8-9H2,2H3.
What are the key properties of 2-(2-methylprop-2-enylsulfanylmethyl)benzonitrile?
2-(2-methylprop-2-enylsulfanylmethyl)benzonitrile has a molecular weight of 203.31 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enylsulfanylmethyl)benzonitrile is sourced from PubChem (CID 82178449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).