4-[(2-chlorophenyl)methylsulfanyl]-2-methylbenzonitrile

C15H12ClNS — CID 103288473

IUPAC4-[(2-chlorophenyl)methylsulfanyl]-2-methylbenzonitrile
SMILESCc1cc(SCc2ccccc2Cl)ccc1C#N
InChIInChI=1S/C15H12ClNS/c1-11-8-14(7-6-12(11)9-17)18-10-13-4-2-3-5-15(13)16/h2-8H,10H2,1H3
InChIKeyUTUBVNSBOGYDFH-UHFFFAOYSA-N
MW273.79 g/mol
LogP4.81
Rot. Bonds3

About 4-[(2-chlorophenyl)methylsulfanyl]-2-methylbenzonitrile

4-[(2-chlorophenyl)methylsulfanyl]-2-methylbenzonitrile (PubChem CID 103288473) has the molecular formula C15H12ClNS and a molecular weight of 273.79 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methylsulfanyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methylsulfanyl]-2-methylbenzonitrile
PubChem CID103288473
Molecular FormulaC15H12ClNS
Molecular Weight273.79 g/mol
Exact Mass273.04
IUPAC Name4-[(2-chlorophenyl)methylsulfanyl]-2-methylbenzonitrile
SMILESCc1cc(SCc2ccccc2Cl)ccc1C#N
InChIInChI=1S/C15H12ClNS/c1-11-8-14(7-6-12(11)9-17)18-10-13-4-2-3-5-15(13)16/h2-8H,10H2,1H3
InChIKeyUTUBVNSBOGYDFH-UHFFFAOYSA-N
XLogP4.81
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.79
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methylsulfanyl]-2-methylbenzonitrile?
The IUPAC name of 4-[(2-chlorophenyl)methylsulfanyl]-2-methylbenzonitrile (CID 103288473) is 4-[(2-chlorophenyl)methylsulfanyl]-2-methylbenzonitrile.
What is the SMILES notation for 4-[(2-chlorophenyl)methylsulfanyl]-2-methylbenzonitrile?
The canonical SMILES for 4-[(2-chlorophenyl)methylsulfanyl]-2-methylbenzonitrile is Cc1cc(SCc2ccccc2Cl)ccc1C#N.
What is the InChIKey of 4-[(2-chlorophenyl)methylsulfanyl]-2-methylbenzonitrile?
The InChIKey is UTUBVNSBOGYDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNS/c1-11-8-14(7-6-12(11)9-17)18-10-13-4-2-3-5-15(13)16/h2-8H,10H2,1H3.
What are the key properties of 4-[(2-chlorophenyl)methylsulfanyl]-2-methylbenzonitrile?
4-[(2-chlorophenyl)methylsulfanyl]-2-methylbenzonitrile has a molecular weight of 273.79 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methylsulfanyl]-2-methylbenzonitrile is sourced from PubChem (CID 103288473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).