2-[cyano(phenyl)methyl]sulfonyl-2-phenylacetonitrile

C16H12N2O2S — CID 70621052

IUPAC2-[cyano(phenyl)methyl]sulfonyl-2-phenylacetonitrile
SMILESN#CC(c1ccccc1)S(=O)(=O)C(C#N)c1ccccc1
InChIInChI=1S/C16H12N2O2S/c17-11-15(13-7-3-1-4-8-13)21(19,20)16(12-18)14-9-5-2-6-10-14/h1-10,15-16H
InChIKeyIDPSBYWKAHBXEW-UHFFFAOYSA-N
MW296.35 g/mol
LogP2.93
Rot. Bonds4

About 2-[cyano(phenyl)methyl]sulfonyl-2-phenylacetonitrile

2-[cyano(phenyl)methyl]sulfonyl-2-phenylacetonitrile (PubChem CID 70621052) has the molecular formula C16H12N2O2S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-[cyano(phenyl)methyl]sulfonyl-2-phenylacetonitrile.

Molecular Properties

Compound Name2-[cyano(phenyl)methyl]sulfonyl-2-phenylacetonitrile
PubChem CID70621052
Molecular FormulaC16H12N2O2S
Molecular Weight296.35 g/mol
Exact Mass296.06
IUPAC Name2-[cyano(phenyl)methyl]sulfonyl-2-phenylacetonitrile
SMILESN#CC(c1ccccc1)S(=O)(=O)C(C#N)c1ccccc1
InChIInChI=1S/C16H12N2O2S/c17-11-15(13-7-3-1-4-8-13)21(19,20)16(12-18)14-9-5-2-6-10-14/h1-10,15-16H
InChIKeyIDPSBYWKAHBXEW-UHFFFAOYSA-N
XLogP2.93
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[cyano(phenyl)methyl]sulfonyl-2-phenylacetonitrile?
The IUPAC name of 2-[cyano(phenyl)methyl]sulfonyl-2-phenylacetonitrile (CID 70621052) is 2-[cyano(phenyl)methyl]sulfonyl-2-phenylacetonitrile.
What is the SMILES notation for 2-[cyano(phenyl)methyl]sulfonyl-2-phenylacetonitrile?
The canonical SMILES for 2-[cyano(phenyl)methyl]sulfonyl-2-phenylacetonitrile is N#CC(c1ccccc1)S(=O)(=O)C(C#N)c1ccccc1.
What is the InChIKey of 2-[cyano(phenyl)methyl]sulfonyl-2-phenylacetonitrile?
The InChIKey is IDPSBYWKAHBXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2S/c17-11-15(13-7-3-1-4-8-13)21(19,20)16(12-18)14-9-5-2-6-10-14/h1-10,15-16H.
What are the key properties of 2-[cyano(phenyl)methyl]sulfonyl-2-phenylacetonitrile?
2-[cyano(phenyl)methyl]sulfonyl-2-phenylacetonitrile has a molecular weight of 296.35 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyano(phenyl)methyl]sulfonyl-2-phenylacetonitrile is sourced from PubChem (CID 70621052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).