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

C15H12ClNS — CID 63538754

IUPAC4-chloro-2-(2,4-dimethylphenyl)sulfanylbenzonitrile
SMILESCc1ccc(Sc2cc(Cl)ccc2C#N)c(C)c1
InChIInChI=1S/C15H12ClNS/c1-10-3-6-14(11(2)7-10)18-15-8-13(16)5-4-12(15)9-17/h3-8H,1-2H3
InChIKeyBDHZIIMJUMGULZ-UHFFFAOYSA-N
MW273.79 g/mol
LogP4.98
Rot. Bonds2

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

4-chloro-2-(2,4-dimethylphenyl)sulfanylbenzonitrile (PubChem CID 63538754) has the molecular formula C15H12ClNS and a molecular weight of 273.79 g/mol. Its IUPAC name is 4-chloro-2-(2,4-dimethylphenyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name4-chloro-2-(2,4-dimethylphenyl)sulfanylbenzonitrile
PubChem CID63538754
Molecular FormulaC15H12ClNS
Molecular Weight273.79 g/mol
Exact Mass273.04
IUPAC Name4-chloro-2-(2,4-dimethylphenyl)sulfanylbenzonitrile
SMILESCc1ccc(Sc2cc(Cl)ccc2C#N)c(C)c1
InChIInChI=1S/C15H12ClNS/c1-10-3-6-14(11(2)7-10)18-15-8-13(16)5-4-12(15)9-17/h3-8H,1-2H3
InChIKeyBDHZIIMJUMGULZ-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

4-chloro-2-(2,4-difluorophenyl)sulfanylbenzonitrile
CID 63538295
4-chloro-2-methylsulfanylbenzonitrile
CID 19076710
2-(2-aminophenyl)sulfanyl-4-chlorobenzonitrile
CID 63082288
2-(2,4-dimethylphenyl)sulfanyl-3-methylbenzonitrile
CID 107110779
2-(2,5-dichlorophenyl)sulfanylbenzonitrile
CID 29273025
4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 63538783
4-chloro-2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzonitrile
CID 63094439
2-(3-chlorophenyl)sulfanyl-5-methylbenzonitrile
CID 107930974
2-(2,5-dimethylphenyl)sulfanyl-4-methoxybenzonitrile
CID 81303890
N-[[4-chloro-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine
CID 114864026
4-methyl-2-(3-methylphenyl)sulfanylbenzonitrile
CID 63538453
2-(2,5-dichlorophenyl)sulfanyl-5-(trifluoromethyl)benzonitrile
CID 43331170

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,4-dimethylphenyl)sulfanylbenzonitrile?
The IUPAC name of 4-chloro-2-(2,4-dimethylphenyl)sulfanylbenzonitrile (CID 63538754) is 4-chloro-2-(2,4-dimethylphenyl)sulfanylbenzonitrile.
What is the SMILES notation for 4-chloro-2-(2,4-dimethylphenyl)sulfanylbenzonitrile?
The canonical SMILES for 4-chloro-2-(2,4-dimethylphenyl)sulfanylbenzonitrile is Cc1ccc(Sc2cc(Cl)ccc2C#N)c(C)c1.
What is the InChIKey of 4-chloro-2-(2,4-dimethylphenyl)sulfanylbenzonitrile?
The InChIKey is BDHZIIMJUMGULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNS/c1-10-3-6-14(11(2)7-10)18-15-8-13(16)5-4-12(15)9-17/h3-8H,1-2H3.
What are the key properties of 4-chloro-2-(2,4-dimethylphenyl)sulfanylbenzonitrile?
4-chloro-2-(2,4-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 4-chloro-2-(2,4-dimethylphenyl)sulfanylbenzonitrile is sourced from PubChem (CID 63538754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).