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

C14H10ClNOS — CID 44565103

IUPAC3-chloro-4-(2-methylphenyl)sulfinylbenzonitrile
SMILESCc1ccccc1S(=O)c1ccc(C#N)cc1Cl
InChIInChI=1S/C14H10ClNOS/c1-10-4-2-3-5-13(10)18(17)14-7-6-11(9-16)8-12(14)15/h2-8H,1H3
InChIKeyJGPMXWJFSYEMSX-UHFFFAOYSA-N
MW275.76 g/mol
LogP3.69
Rot. Bonds2

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

3-chloro-4-(2-methylphenyl)sulfinylbenzonitrile (PubChem CID 44565103) has the molecular formula C14H10ClNOS and a molecular weight of 275.76 g/mol. Its IUPAC name is 3-chloro-4-(2-methylphenyl)sulfinylbenzonitrile.

Molecular Properties

Compound Name3-chloro-4-(2-methylphenyl)sulfinylbenzonitrile
PubChem CID44565103
Molecular FormulaC14H10ClNOS
Molecular Weight275.76 g/mol
Exact Mass275.02
IUPAC Name3-chloro-4-(2-methylphenyl)sulfinylbenzonitrile
SMILESCc1ccccc1S(=O)c1ccc(C#N)cc1Cl
InChIInChI=1S/C14H10ClNOS/c1-10-4-2-3-5-13(10)18(17)14-7-6-11(9-16)8-12(14)15/h2-8H,1H3
InChIKeyJGPMXWJFSYEMSX-UHFFFAOYSA-N
XLogP3.69
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.76
LogP ≤ 53.69
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)sulfinylbenzonitrile?
The IUPAC name of 3-chloro-4-(2-methylphenyl)sulfinylbenzonitrile (CID 44565103) is 3-chloro-4-(2-methylphenyl)sulfinylbenzonitrile.
What is the SMILES notation for 3-chloro-4-(2-methylphenyl)sulfinylbenzonitrile?
The canonical SMILES for 3-chloro-4-(2-methylphenyl)sulfinylbenzonitrile is Cc1ccccc1S(=O)c1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-(2-methylphenyl)sulfinylbenzonitrile?
The InChIKey is JGPMXWJFSYEMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNOS/c1-10-4-2-3-5-13(10)18(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)sulfinylbenzonitrile?
3-chloro-4-(2-methylphenyl)sulfinylbenzonitrile has a molecular weight of 275.76 g/mol, XLogP of 3.69, 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)sulfinylbenzonitrile is sourced from PubChem (CID 44565103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).