2-methylsulfanyl-4-phenylbenzonitrile

C14H11NS — CID 11528692

IUPAC2-methylsulfanyl-4-phenylbenzonitrile
SMILESCSc1cc(-c2ccccc2)ccc1C#N
InChIInChI=1S/C14H11NS/c1-16-14-9-12(7-8-13(14)10-15)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyYVAYVJXCWIPIJD-UHFFFAOYSA-N
MW225.32 g/mol
LogP3.95
Rot. Bonds2

About 2-methylsulfanyl-4-phenylbenzonitrile

2-methylsulfanyl-4-phenylbenzonitrile (PubChem CID 11528692) has the molecular formula C14H11NS and a molecular weight of 225.32 g/mol. Its IUPAC name is 2-methylsulfanyl-4-phenylbenzonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-4-phenylbenzonitrile
PubChem CID11528692
Molecular FormulaC14H11NS
Molecular Weight225.32 g/mol
Exact Mass225.06
IUPAC Name2-methylsulfanyl-4-phenylbenzonitrile
SMILESCSc1cc(-c2ccccc2)ccc1C#N
InChIInChI=1S/C14H11NS/c1-16-14-9-12(7-8-13(14)10-15)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyYVAYVJXCWIPIJD-UHFFFAOYSA-N
XLogP3.95
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-2-methylsulfanylbenzonitrile
CID 16753944
2-hydroxy-4-phenylbenzonitrile
CID 23148964
4-chloro-2-methylsulfanylbenzonitrile
CID 19076710
2-[4-cyano-3-[4-cyano-3-[4-cyano-3-[4-cyano-3-(4-cyano-3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-4-phenylbenzonitrile
CID 100933714
acetonitrile;2-methylsulfanyl-1-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-4-phenylbenzene
CID 144925358
4-[4-[4-(3,4-dicyanophenyl)phenyl]phenyl]benzene-1,2-dicarbonitrile
CID 21219307
2-chloro-4-(4-methylsulfanylphenyl)benzonitrile
CID 70699707
2-pentyl-4-phenylbenzonitrile
CID 102014147
4-(2,3,4,5,6-pentakis-phenylphenyl)benzene-1,2-dicarbonitrile
CID 86200455
2,3-diphenylbenzene-1,4-dicarbonitrile
CID 174765818
4,5-diamino-2-methylsulfanylbenzonitrile
CID 134459844
4-(4-phenylphenoxy)benzene-1,2-dicarbonitrile
CID 746627

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-phenylbenzonitrile?
The IUPAC name of 2-methylsulfanyl-4-phenylbenzonitrile (CID 11528692) is 2-methylsulfanyl-4-phenylbenzonitrile.
What is the SMILES notation for 2-methylsulfanyl-4-phenylbenzonitrile?
The canonical SMILES for 2-methylsulfanyl-4-phenylbenzonitrile is CSc1cc(-c2ccccc2)ccc1C#N.
What is the InChIKey of 2-methylsulfanyl-4-phenylbenzonitrile?
The InChIKey is YVAYVJXCWIPIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NS/c1-16-14-9-12(7-8-13(14)10-15)11-5-3-2-4-6-11/h2-9H,1H3.
What are the key properties of 2-methylsulfanyl-4-phenylbenzonitrile?
2-methylsulfanyl-4-phenylbenzonitrile has a molecular weight of 225.32 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-phenylbenzonitrile is sourced from PubChem (CID 11528692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).