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

C15H13NS — CID 63538453

IUPAC4-methyl-2-(3-methylphenyl)sulfanylbenzonitrile
SMILESCc1cccc(Sc2cc(C)ccc2C#N)c1
InChIInChI=1S/C15H13NS/c1-11-4-3-5-14(8-11)17-15-9-12(2)6-7-13(15)10-16/h3-9H,1-2H3
InChIKeyHHLQGWGQPHKWFN-UHFFFAOYSA-N
MW239.34 g/mol
LogP4.33
Rot. Bonds2

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

4-methyl-2-(3-methylphenyl)sulfanylbenzonitrile (PubChem CID 63538453) has the molecular formula C15H13NS and a molecular weight of 239.34 g/mol. Its IUPAC name is 4-methyl-2-(3-methylphenyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name4-methyl-2-(3-methylphenyl)sulfanylbenzonitrile
PubChem CID63538453
Molecular FormulaC15H13NS
Molecular Weight239.34 g/mol
Exact Mass239.08
IUPAC Name4-methyl-2-(3-methylphenyl)sulfanylbenzonitrile
SMILESCc1cccc(Sc2cc(C)ccc2C#N)c1
InChIInChI=1S/C15H13NS/c1-11-4-3-5-14(8-11)17-15-9-12(2)6-7-13(15)10-16/h3-9H,1-2H3
InChIKeyHHLQGWGQPHKWFN-UHFFFAOYSA-N
XLogP4.33
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(3-methylphenyl)sulfanylbenzonitrile?
The IUPAC name of 4-methyl-2-(3-methylphenyl)sulfanylbenzonitrile (CID 63538453) is 4-methyl-2-(3-methylphenyl)sulfanylbenzonitrile.
What is the SMILES notation for 4-methyl-2-(3-methylphenyl)sulfanylbenzonitrile?
The canonical SMILES for 4-methyl-2-(3-methylphenyl)sulfanylbenzonitrile is Cc1cccc(Sc2cc(C)ccc2C#N)c1.
What is the InChIKey of 4-methyl-2-(3-methylphenyl)sulfanylbenzonitrile?
The InChIKey is HHLQGWGQPHKWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NS/c1-11-4-3-5-14(8-11)17-15-9-12(2)6-7-13(15)10-16/h3-9H,1-2H3.
What are the key properties of 4-methyl-2-(3-methylphenyl)sulfanylbenzonitrile?
4-methyl-2-(3-methylphenyl)sulfanylbenzonitrile has a molecular weight of 239.34 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3-methylphenyl)sulfanylbenzonitrile is sourced from PubChem (CID 63538453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).