3-[(2-chlorophenyl)methylsulfanyl]butanenitrile

C11H12ClNS — CID 103288480

IUPAC3-[(2-chlorophenyl)methylsulfanyl]butanenitrile
SMILESCC(CC#N)SCc1ccccc1Cl
InChIInChI=1S/C11H12ClNS/c1-9(6-7-13)14-8-10-4-2-3-5-11(10)12/h2-5,9H,6,8H2,1H3
InChIKeyGXWOLLMTSCHISO-UHFFFAOYSA-N
MW225.74 g/mol
LogP3.88
Rot. Bonds4

About 3-[(2-chlorophenyl)methylsulfanyl]butanenitrile

3-[(2-chlorophenyl)methylsulfanyl]butanenitrile (PubChem CID 103288480) has the molecular formula C11H12ClNS and a molecular weight of 225.74 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfanyl]butanenitrile.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfanyl]butanenitrile
PubChem CID103288480
Molecular FormulaC11H12ClNS
Molecular Weight225.74 g/mol
Exact Mass225.04
IUPAC Name3-[(2-chlorophenyl)methylsulfanyl]butanenitrile
SMILESCC(CC#N)SCc1ccccc1Cl
InChIInChI=1S/C11H12ClNS/c1-9(6-7-13)14-8-10-4-2-3-5-11(10)12/h2-5,9H,6,8H2,1H3
InChIKeyGXWOLLMTSCHISO-UHFFFAOYSA-N
XLogP3.88
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.74
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)pentan-1-ol
CID 103291384
methyl 2-[(2-chlorophenyl)methylsulfanyl]propanoate
CID 78842701
1-chloro-2-(methylsulfanylmethyl)benzene;ethane
CID 162765163
3-[(2-chlorophenyl)methylsulfanyl]-N-propylbutan-2-amine
CID 103291090
2-[(2-chlorophenyl)methylsulfanyl]-N-ethylpentan-3-amine
CID 103291071
(2S)-2-chloro-3-(2-chlorophenyl)propanenitrile
CID 959169
2-[(2-chlorophenyl)methyl-propan-2-ylamino]acetonitrile
CID 62047660
2-[(2-chlorophenyl)methylsulfanyl]-N-(3-ethoxypropyl)propan-1-amine
CID 103289869
methyl 3-[(2-chlorophenyl)methylsulfanyl]-2-methylbutanoate
CID 103287985
1-chloro-2-(2,3-dimethylbutyl)benzene
CID 123440272
3-[(2,3-dichlorophenyl)methylsulfanyl]butan-1-ol
CID 107091780
2-[(2-chlorophenyl)methylsulfanyl]-1-(4-methylphenyl)propan-1-one
CID 103289074

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]butanenitrile?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]butanenitrile (CID 103288480) is 3-[(2-chlorophenyl)methylsulfanyl]butanenitrile.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfanyl]butanenitrile?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfanyl]butanenitrile is CC(CC#N)SCc1ccccc1Cl.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfanyl]butanenitrile?
The InChIKey is GXWOLLMTSCHISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNS/c1-9(6-7-13)14-8-10-4-2-3-5-11(10)12/h2-5,9H,6,8H2,1H3.
What are the key properties of 3-[(2-chlorophenyl)methylsulfanyl]butanenitrile?
3-[(2-chlorophenyl)methylsulfanyl]butanenitrile has a molecular weight of 225.74 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylsulfanyl]butanenitrile is sourced from PubChem (CID 103288480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).