3-chloro-4-(2-methylphenyl)sulfanylbenzonitrile

C14H10ClNS — CID 44565102

IUPAC3-chloro-4-(2-methylphenyl)sulfanylbenzonitrile
SMILESCc1ccccc1Sc1ccc(C#N)cc1Cl
InChIInChI=1S/C14H10ClNS/c1-10-4-2-3-5-13(10)17-14-7-6-11(9-16)8-12(14)15/h2-8H,1H3
InChIKeyXNDBEERQWNGTKH-UHFFFAOYSA-N
MW259.76 g/mol
LogP4.67
Rot. Bonds2

About 3-chloro-4-(2-methylphenyl)sulfanylbenzonitrile

3-chloro-4-(2-methylphenyl)sulfanylbenzonitrile (PubChem CID 44565102) has the molecular formula C14H10ClNS and a molecular weight of 259.76 g/mol. Its IUPAC name is 3-chloro-4-(2-methylphenyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name3-chloro-4-(2-methylphenyl)sulfanylbenzonitrile
PubChem CID44565102
Molecular FormulaC14H10ClNS
Molecular Weight259.76 g/mol
Exact Mass259.02
IUPAC Name3-chloro-4-(2-methylphenyl)sulfanylbenzonitrile
SMILESCc1ccccc1Sc1ccc(C#N)cc1Cl
InChIInChI=1S/C14H10ClNS/c1-10-4-2-3-5-13(10)17-14-7-6-11(9-16)8-12(14)15/h2-8H,1H3
InChIKeyXNDBEERQWNGTKH-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 3-chloro-4-(2-methylphenyl)sulfanylbenzonitrile?
The IUPAC name of 3-chloro-4-(2-methylphenyl)sulfanylbenzonitrile (CID 44565102) is 3-chloro-4-(2-methylphenyl)sulfanylbenzonitrile.
What is the SMILES notation for 3-chloro-4-(2-methylphenyl)sulfanylbenzonitrile?
The canonical SMILES for 3-chloro-4-(2-methylphenyl)sulfanylbenzonitrile is Cc1ccccc1Sc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-(2-methylphenyl)sulfanylbenzonitrile?
The InChIKey is XNDBEERQWNGTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNS/c1-10-4-2-3-5-13(10)17-14-7-6-11(9-16)8-12(14)15/h2-8H,1H3.
What are the key properties of 3-chloro-4-(2-methylphenyl)sulfanylbenzonitrile?
3-chloro-4-(2-methylphenyl)sulfanylbenzonitrile 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 3-chloro-4-(2-methylphenyl)sulfanylbenzonitrile is sourced from PubChem (CID 44565102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).