4-(2-phenylethylsulfanyl)benzene-1,2-dicarbonitrile

C16H12N2S — CID 71452281

IUPAC4-(2-phenylethylsulfanyl)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(SCCc2ccccc2)cc1C#N
InChIInChI=1S/C16H12N2S/c17-11-14-6-7-16(10-15(14)12-18)19-9-8-13-4-2-1-3-5-13/h1-7,10H,8-9H2
InChIKeyIBTJMRRYPSOQHN-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.76
Rot. Bonds4

About 4-(2-phenylethylsulfanyl)benzene-1,2-dicarbonitrile

4-(2-phenylethylsulfanyl)benzene-1,2-dicarbonitrile (PubChem CID 71452281) has the molecular formula C16H12N2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 4-(2-phenylethylsulfanyl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(2-phenylethylsulfanyl)benzene-1,2-dicarbonitrile
PubChem CID71452281
Molecular FormulaC16H12N2S
Molecular Weight264.35 g/mol
Exact Mass264.07
IUPAC Name4-(2-phenylethylsulfanyl)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(SCCc2ccccc2)cc1C#N
InChIInChI=1S/C16H12N2S/c17-11-14-6-7-16(10-15(14)12-18)19-9-8-13-4-2-1-3-5-13/h1-7,10H,8-9H2
InChIKeyIBTJMRRYPSOQHN-UHFFFAOYSA-N
XLogP3.76
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylethylsulfanyl)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(2-phenylethylsulfanyl)benzene-1,2-dicarbonitrile (CID 71452281) is 4-(2-phenylethylsulfanyl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(2-phenylethylsulfanyl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(2-phenylethylsulfanyl)benzene-1,2-dicarbonitrile is N#Cc1ccc(SCCc2ccccc2)cc1C#N.
What is the InChIKey of 4-(2-phenylethylsulfanyl)benzene-1,2-dicarbonitrile?
The InChIKey is IBTJMRRYPSOQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2S/c17-11-14-6-7-16(10-15(14)12-18)19-9-8-13-4-2-1-3-5-13/h1-7,10H,8-9H2.
What are the key properties of 4-(2-phenylethylsulfanyl)benzene-1,2-dicarbonitrile?
4-(2-phenylethylsulfanyl)benzene-1,2-dicarbonitrile has a molecular weight of 264.35 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethylsulfanyl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 71452281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).