3-chloro-4-[(3-methylphenyl)methylsulfanyl]benzonitrile

C15H12ClNS — CID 55225111

IUPAC3-chloro-4-[(3-methylphenyl)methylsulfanyl]benzonitrile
SMILESCc1cccc(CSc2ccc(C#N)cc2Cl)c1
InChIInChI=1S/C15H12ClNS/c1-11-3-2-4-13(7-11)10-18-15-6-5-12(9-17)8-14(15)16/h2-8H,10H2,1H3
InChIKeyOKPDYZHPCMHZAO-UHFFFAOYSA-N
MW273.79 g/mol
LogP4.81
Rot. Bonds3

About 3-chloro-4-[(3-methylphenyl)methylsulfanyl]benzonitrile

3-chloro-4-[(3-methylphenyl)methylsulfanyl]benzonitrile (PubChem CID 55225111) has the molecular formula C15H12ClNS and a molecular weight of 273.79 g/mol. Its IUPAC name is 3-chloro-4-[(3-methylphenyl)methylsulfanyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(3-methylphenyl)methylsulfanyl]benzonitrile
PubChem CID55225111
Molecular FormulaC15H12ClNS
Molecular Weight273.79 g/mol
Exact Mass273.04
IUPAC Name3-chloro-4-[(3-methylphenyl)methylsulfanyl]benzonitrile
SMILESCc1cccc(CSc2ccc(C#N)cc2Cl)c1
InChIInChI=1S/C15H12ClNS/c1-11-3-2-4-13(7-11)10-18-15-6-5-12(9-17)8-14(15)16/h2-8H,10H2,1H3
InChIKeyOKPDYZHPCMHZAO-UHFFFAOYSA-N
XLogP4.81
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.79
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2,5-dimethylphenyl)sulfanylmethyl]benzonitrile
CID 28548098
2-chloro-4-[(3-methylphenyl)methylsulfanyl]benzonitrile
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1-[3-chloro-4-[(3-methylphenyl)methylsulfanyl]phenyl]butan-2-amine
CID 81159544
N-[[3-chloro-4-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 81159837
3-[(3-amino-2-methylphenyl)sulfanylmethyl]benzonitrile
CID 79144003
3-chloro-4-[[2-(3-methylphenyl)ethylamino]methyl]benzonitrile
CID 102664430
N-[[2-chloro-6-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 63809010
3-chloro-4-(3-chloropropylsulfanyl)benzonitrile
CID 66128692
3-chloro-4-(3-methylphenyl)benzonitrile
CID 172914817
3-[(2-amino-5-chlorophenyl)sulfanylmethyl]benzonitrile
CID 79528637
1-chloro-3-[(3-methylphenyl)methylsulfanyl]-2-nitrobenzene
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4-chloro-5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline
CID 114089214

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3-methylphenyl)methylsulfanyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(3-methylphenyl)methylsulfanyl]benzonitrile (CID 55225111) is 3-chloro-4-[(3-methylphenyl)methylsulfanyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(3-methylphenyl)methylsulfanyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(3-methylphenyl)methylsulfanyl]benzonitrile is Cc1cccc(CSc2ccc(C#N)cc2Cl)c1.
What is the InChIKey of 3-chloro-4-[(3-methylphenyl)methylsulfanyl]benzonitrile?
The InChIKey is OKPDYZHPCMHZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNS/c1-11-3-2-4-13(7-11)10-18-15-6-5-12(9-17)8-14(15)16/h2-8H,10H2,1H3.
What are the key properties of 3-chloro-4-[(3-methylphenyl)methylsulfanyl]benzonitrile?
3-chloro-4-[(3-methylphenyl)methylsulfanyl]benzonitrile has a molecular weight of 273.79 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3-methylphenyl)methylsulfanyl]benzonitrile is sourced from PubChem (CID 55225111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).