5-chloro-2-(3,4-dimethylphenyl)sulfanylbenzonitrile

C15H12ClNS — CID 55223970

IUPAC5-chloro-2-(3,4-dimethylphenyl)sulfanylbenzonitrile
SMILESCc1ccc(Sc2ccc(Cl)cc2C#N)cc1C
InChIInChI=1S/C15H12ClNS/c1-10-3-5-14(7-11(10)2)18-15-6-4-13(16)8-12(15)9-17/h3-8H,1-2H3
InChIKeyNXSQKMWQQOHDQQ-UHFFFAOYSA-N
MW273.79 g/mol
LogP4.98
Rot. Bonds2

About 5-chloro-2-(3,4-dimethylphenyl)sulfanylbenzonitrile

5-chloro-2-(3,4-dimethylphenyl)sulfanylbenzonitrile (PubChem CID 55223970) has the molecular formula C15H12ClNS and a molecular weight of 273.79 g/mol. Its IUPAC name is 5-chloro-2-(3,4-dimethylphenyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name5-chloro-2-(3,4-dimethylphenyl)sulfanylbenzonitrile
PubChem CID55223970
Molecular FormulaC15H12ClNS
Molecular Weight273.79 g/mol
Exact Mass273.04
IUPAC Name5-chloro-2-(3,4-dimethylphenyl)sulfanylbenzonitrile
SMILESCc1ccc(Sc2ccc(Cl)cc2C#N)cc1C
InChIInChI=1S/C15H12ClNS/c1-10-3-5-14(7-11(10)2)18-15-6-4-13(16)8-12(15)9-17/h3-8H,1-2H3
InChIKeyNXSQKMWQQOHDQQ-UHFFFAOYSA-N
XLogP4.98
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.79
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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2-(3-chlorophenyl)sulfanyl-5-methylbenzonitrile
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5-chloro-2-(2-methylfuran-3-yl)sulfanylbenzonitrile
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5-chloro-2-(1-methylpyrazol-4-yl)sulfanylbenzonitrile
CID 62492587
4-(2-chlorophenyl)sulfanyl-2-methylbenzonitrile
CID 59604553
5-amino-2-(3-chlorophenyl)sulfanylbenzonitrile
CID 62648115
2-(4-chlorophenyl)sulfanyl-5-nitrobenzonitrile
CID 706763
2-[4-chloro-2-(3,4-dimethylphenyl)sulfanylphenyl]ethanamine
CID 114866036
4-(2,5-difluorophenyl)sulfanyl-2-methylbenzonitrile
CID 81282783
2-(3-chlorophenyl)sulfanyl-5-fluorobenzonitrile
CID 55233121
2-(3,4-dimethylphenyl)sulfanylquinoline-4-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3,4-dimethylphenyl)sulfanylbenzonitrile?
The IUPAC name of 5-chloro-2-(3,4-dimethylphenyl)sulfanylbenzonitrile (CID 55223970) is 5-chloro-2-(3,4-dimethylphenyl)sulfanylbenzonitrile.
What is the SMILES notation for 5-chloro-2-(3,4-dimethylphenyl)sulfanylbenzonitrile?
The canonical SMILES for 5-chloro-2-(3,4-dimethylphenyl)sulfanylbenzonitrile is Cc1ccc(Sc2ccc(Cl)cc2C#N)cc1C.
What is the InChIKey of 5-chloro-2-(3,4-dimethylphenyl)sulfanylbenzonitrile?
The InChIKey is NXSQKMWQQOHDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNS/c1-10-3-5-14(7-11(10)2)18-15-6-4-13(16)8-12(15)9-17/h3-8H,1-2H3.
What are the key properties of 5-chloro-2-(3,4-dimethylphenyl)sulfanylbenzonitrile?
5-chloro-2-(3,4-dimethylphenyl)sulfanylbenzonitrile has a molecular weight of 273.79 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3,4-dimethylphenyl)sulfanylbenzonitrile is sourced from PubChem (CID 55223970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).