2-(3-chlorophenyl)sulfanyl-5-methylbenzonitrile

C14H10ClNS — CID 107930974

IUPAC2-(3-chlorophenyl)sulfanyl-5-methylbenzonitrile
SMILESCc1ccc(Sc2cccc(Cl)c2)c(C#N)c1
InChIInChI=1S/C14H10ClNS/c1-10-5-6-14(11(7-10)9-16)17-13-4-2-3-12(15)8-13/h2-8H,1H3
InChIKeyWFEYRWMNTRQEOQ-UHFFFAOYSA-N
MW259.76 g/mol
LogP4.67
Rot. Bonds2

About 2-(3-chlorophenyl)sulfanyl-5-methylbenzonitrile

2-(3-chlorophenyl)sulfanyl-5-methylbenzonitrile (PubChem CID 107930974) has the molecular formula C14H10ClNS and a molecular weight of 259.76 g/mol. Its IUPAC name is 2-(3-chlorophenyl)sulfanyl-5-methylbenzonitrile.

Molecular Properties

Compound Name2-(3-chlorophenyl)sulfanyl-5-methylbenzonitrile
PubChem CID107930974
Molecular FormulaC14H10ClNS
Molecular Weight259.76 g/mol
Exact Mass259.02
IUPAC Name2-(3-chlorophenyl)sulfanyl-5-methylbenzonitrile
SMILESCc1ccc(Sc2cccc(Cl)c2)c(C#N)c1
InChIInChI=1S/C14H10ClNS/c1-10-5-6-14(11(7-10)9-16)17-13-4-2-3-12(15)8-13/h2-8H,1H3
InChIKeyWFEYRWMNTRQEOQ-UHFFFAOYSA-N
XLogP4.67
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)sulfanyl-5-methylbenzonitrile?
The IUPAC name of 2-(3-chlorophenyl)sulfanyl-5-methylbenzonitrile (CID 107930974) is 2-(3-chlorophenyl)sulfanyl-5-methylbenzonitrile.
What is the SMILES notation for 2-(3-chlorophenyl)sulfanyl-5-methylbenzonitrile?
The canonical SMILES for 2-(3-chlorophenyl)sulfanyl-5-methylbenzonitrile is Cc1ccc(Sc2cccc(Cl)c2)c(C#N)c1.
What is the InChIKey of 2-(3-chlorophenyl)sulfanyl-5-methylbenzonitrile?
The InChIKey is WFEYRWMNTRQEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNS/c1-10-5-6-14(11(7-10)9-16)17-13-4-2-3-12(15)8-13/h2-8H,1H3.
What are the key properties of 2-(3-chlorophenyl)sulfanyl-5-methylbenzonitrile?
2-(3-chlorophenyl)sulfanyl-5-methylbenzonitrile has a molecular weight of 259.76 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)sulfanyl-5-methylbenzonitrile is sourced from PubChem (CID 107930974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).