4-(methylsulfanylmethyl)benzonitrile

C9H9NS — CID 20649716

IUPAC4-(methylsulfanylmethyl)benzonitrile
SMILESCSCc1ccc(C#N)cc1
InChIInChI=1S/C9H9NS/c1-11-7-9-4-2-8(6-10)3-5-9/h2-5H,7H2,1H3
InChIKeyHBUUNKROVWMKDI-UHFFFAOYSA-N
MW163.24 g/mol
LogP2.42
Rot. Bonds2

About 4-(methylsulfanylmethyl)benzonitrile

4-(methylsulfanylmethyl)benzonitrile (PubChem CID 20649716) has the molecular formula C9H9NS and a molecular weight of 163.24 g/mol. Its IUPAC name is 4-(methylsulfanylmethyl)benzonitrile.

Molecular Properties

Compound Name4-(methylsulfanylmethyl)benzonitrile
PubChem CID20649716
Molecular FormulaC9H9NS
Molecular Weight163.24 g/mol
Exact Mass163.05
IUPAC Name4-(methylsulfanylmethyl)benzonitrile
SMILESCSCc1ccc(C#N)cc1
InChIInChI=1S/C9H9NS/c1-11-7-9-4-2-8(6-10)3-5-9/h2-5H,7H2,1H3
InChIKeyHBUUNKROVWMKDI-UHFFFAOYSA-N
XLogP2.42
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Benzyl Thiocyanate
CID 18170
p-Tolunitrile
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Benzyl methyl sulfide
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(4-Cyanophenyl)methyl carbamimidothioate;hydrobromide
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4-(5-Tert-butyl-1,3-dithian-2-yl)benzonitrile
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2-Propenenitrile, 3-(4-methylphenyl)-
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2-(4-Methylbenzylidene)malononitrile
CID 263677
4-Butylbenzonitrile
CID 140730
4-(Methylthio)benzonitrile
CID 590960
4-Ethylbenzonitrile
CID 91393
4-Cyclohexylthio-benzonitrile
CID 58495647
4-Ethenylbenzonitrile
CID 76967

Frequently Asked Questions

What is the IUPAC name of 4-(methylsulfanylmethyl)benzonitrile?
The IUPAC name of 4-(methylsulfanylmethyl)benzonitrile (CID 20649716) is 4-(methylsulfanylmethyl)benzonitrile.
What is the SMILES notation for 4-(methylsulfanylmethyl)benzonitrile?
The canonical SMILES for 4-(methylsulfanylmethyl)benzonitrile is CSCc1ccc(C#N)cc1.
What is the InChIKey of 4-(methylsulfanylmethyl)benzonitrile?
The InChIKey is HBUUNKROVWMKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS/c1-11-7-9-4-2-8(6-10)3-5-9/h2-5H,7H2,1H3.
What are the key properties of 4-(methylsulfanylmethyl)benzonitrile?
4-(methylsulfanylmethyl)benzonitrile has a molecular weight of 163.24 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylsulfanylmethyl)benzonitrile is sourced from PubChem (CID 20649716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).