3-(2-methylphenyl)sulfonyl-3-phenylpropanenitrile

C16H15NO2S — CID 64691837

IUPAC3-(2-methylphenyl)sulfonyl-3-phenylpropanenitrile
SMILESCc1ccccc1S(=O)(=O)C(CC#N)c1ccccc1
InChIInChI=1S/C16H15NO2S/c1-13-7-5-6-10-15(13)20(18,19)16(11-12-17)14-8-3-2-4-9-14/h2-10,16H,11H2,1H3
InChIKeyBXLOPBFRTQTAGP-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.42
Rot. Bonds4

About 3-(2-methylphenyl)sulfonyl-3-phenylpropanenitrile

3-(2-methylphenyl)sulfonyl-3-phenylpropanenitrile (PubChem CID 64691837) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-(2-methylphenyl)sulfonyl-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-(2-methylphenyl)sulfonyl-3-phenylpropanenitrile
PubChem CID64691837
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Name3-(2-methylphenyl)sulfonyl-3-phenylpropanenitrile
SMILESCc1ccccc1S(=O)(=O)C(CC#N)c1ccccc1
InChIInChI=1S/C16H15NO2S/c1-13-7-5-6-10-15(13)20(18,19)16(11-12-17)14-8-3-2-4-9-14/h2-10,16H,11H2,1H3
InChIKeyBXLOPBFRTQTAGP-UHFFFAOYSA-N
XLogP3.42
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)sulfonyl-3-phenylpropanenitrile?
The IUPAC name of 3-(2-methylphenyl)sulfonyl-3-phenylpropanenitrile (CID 64691837) is 3-(2-methylphenyl)sulfonyl-3-phenylpropanenitrile.
What is the SMILES notation for 3-(2-methylphenyl)sulfonyl-3-phenylpropanenitrile?
The canonical SMILES for 3-(2-methylphenyl)sulfonyl-3-phenylpropanenitrile is Cc1ccccc1S(=O)(=O)C(CC#N)c1ccccc1.
What is the InChIKey of 3-(2-methylphenyl)sulfonyl-3-phenylpropanenitrile?
The InChIKey is BXLOPBFRTQTAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c1-13-7-5-6-10-15(13)20(18,19)16(11-12-17)14-8-3-2-4-9-14/h2-10,16H,11H2,1H3.
What are the key properties of 3-(2-methylphenyl)sulfonyl-3-phenylpropanenitrile?
3-(2-methylphenyl)sulfonyl-3-phenylpropanenitrile has a molecular weight of 285.37 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)sulfonyl-3-phenylpropanenitrile is sourced from PubChem (CID 64691837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).