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

C15H12ClNS — CID 62947000

IUPAC2-chloro-4-[(3-methylphenyl)methylsulfanyl]benzonitrile
SMILESCc1cccc(CSc2ccc(C#N)c(Cl)c2)c1
InChIInChI=1S/C15H12ClNS/c1-11-3-2-4-12(7-11)10-18-14-6-5-13(9-17)15(16)8-14/h2-8H,10H2,1H3
InChIKeyRXXRWZLZMQIZFR-UHFFFAOYSA-N
MW273.79 g/mol
LogP4.81
Rot. Bonds3

About 2-chloro-4-[(3-methylphenyl)methylsulfanyl]benzonitrile

2-chloro-4-[(3-methylphenyl)methylsulfanyl]benzonitrile (PubChem CID 62947000) has the molecular formula C15H12ClNS and a molecular weight of 273.79 g/mol. Its IUPAC name is 2-chloro-4-[(3-methylphenyl)methylsulfanyl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(3-methylphenyl)methylsulfanyl]benzonitrile
PubChem CID62947000
Molecular FormulaC15H12ClNS
Molecular Weight273.79 g/mol
Exact Mass273.04
IUPAC Name2-chloro-4-[(3-methylphenyl)methylsulfanyl]benzonitrile
SMILESCc1cccc(CSc2ccc(C#N)c(Cl)c2)c1
InChIInChI=1S/C15H12ClNS/c1-11-3-2-4-12(7-11)10-18-14-6-5-13(9-17)15(16)8-14/h2-8H,10H2,1H3
InChIKeyRXXRWZLZMQIZFR-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

2-amino-5-[(3-methylphenyl)methylsulfanyl]benzonitrile
CID 113324161
6-methyl-2-[(3-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile
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2-chloro-5-[(3-methylphenyl)methylsulfanyl]benzoic acid
CID 113371633
3-chloro-4-[(3-methylphenyl)methylsulfanyl]benzonitrile
CID 55225111
4-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]benzonitrile
CID 107906073
4-[(2-chlorophenyl)methylsulfanyl]-2-methylbenzonitrile
CID 103288473
5-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 65342026
2-chloro-4-(3-methoxypropylsulfanyl)benzonitrile
CID 63857733
2-chloro-4-(2-methylbutylsulfanyl)benzonitrile
CID 107749368
4-benzylsulfanyl-2-methoxybenzonitrile
CID 156555292
tert-butyl 2-(3-chloro-4-cyanophenyl)sulfanylacetate
CID 116686984
1-chloro-3-[(3-methylphenyl)methylsulfanyl]-2-nitrobenzene
CID 104839253

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(3-methylphenyl)methylsulfanyl]benzonitrile?
The IUPAC name of 2-chloro-4-[(3-methylphenyl)methylsulfanyl]benzonitrile (CID 62947000) is 2-chloro-4-[(3-methylphenyl)methylsulfanyl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(3-methylphenyl)methylsulfanyl]benzonitrile?
The canonical SMILES for 2-chloro-4-[(3-methylphenyl)methylsulfanyl]benzonitrile is Cc1cccc(CSc2ccc(C#N)c(Cl)c2)c1.
What is the InChIKey of 2-chloro-4-[(3-methylphenyl)methylsulfanyl]benzonitrile?
The InChIKey is RXXRWZLZMQIZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNS/c1-11-3-2-4-12(7-11)10-18-14-6-5-13(9-17)15(16)8-14/h2-8H,10H2,1H3.
What are the key properties of 2-chloro-4-[(3-methylphenyl)methylsulfanyl]benzonitrile?
2-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 2-chloro-4-[(3-methylphenyl)methylsulfanyl]benzonitrile is sourced from PubChem (CID 62947000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).