2-phenyl-3-propan-2-ylsulfonylprop-2-enenitrile

C12H13NO2S — CID 67333624

IUPAC2-phenyl-3-propan-2-ylsulfonylprop-2-enenitrile
SMILESCC(C)S(=O)(=O)C=C(C#N)c1ccccc1
InChIInChI=1S/C12H13NO2S/c1-10(2)16(14,15)9-12(8-13)11-6-4-3-5-7-11/h3-7,9-10H,1-2H3
InChIKeyXCGFZOHVMUKKBM-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.37
Rot. Bonds3

About 2-phenyl-3-propan-2-ylsulfonylprop-2-enenitrile

2-phenyl-3-propan-2-ylsulfonylprop-2-enenitrile (PubChem CID 67333624) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 2-phenyl-3-propan-2-ylsulfonylprop-2-enenitrile.

Molecular Properties

Compound Name2-phenyl-3-propan-2-ylsulfonylprop-2-enenitrile
PubChem CID67333624
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name2-phenyl-3-propan-2-ylsulfonylprop-2-enenitrile
SMILESCC(C)S(=O)(=O)C=C(C#N)c1ccccc1
InChIInChI=1S/C12H13NO2S/c1-10(2)16(14,15)9-12(8-13)11-6-4-3-5-7-11/h3-7,9-10H,1-2H3
InChIKeyXCGFZOHVMUKKBM-UHFFFAOYSA-N
XLogP2.37
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-tert-butylsulfonyl-2-phenylprop-2-enenitrile
CID 66911585
4-oxo-2-phenylpent-2-enenitrile
CID 91279412
(Z)-2-phenyl-3-sulfanylprop-2-enenitrile
CID 134999873
(Z)-4-methyl-2,5,6-triphenylhept-2-enedinitrile
CID 6197723
(Z)-2-phenylhex-2-enenitrile
CID 5463415
(Z)-2,3-bis[4-(1,2,2-triphenylethenyl)phenyl]prop-2-enenitrile
CID 122394128
ethyl 5-cyano-2-(dimethylamino)-5-phenylpenta-2,4-dienoate
CID 54027283
N-(2-cyano-2-phenylethenyl)benzamide
CID 570201
(Z)-3-(2-hydroxyphenyl)-2-phenylprop-2-enenitrile
CID 177424330
[(3E,7E)-2,9-dimethyl-7-phenyldeca-3,7-dien-5-yn-4-yl]benzene
CID 5378828
4-[3-(2-cyano-2-phenylethenyl)-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 25040517
(E)-3-(2-iodophenyl)-2-phenylprop-2-enenitrile
CID 126370326

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-propan-2-ylsulfonylprop-2-enenitrile?
The IUPAC name of 2-phenyl-3-propan-2-ylsulfonylprop-2-enenitrile (CID 67333624) is 2-phenyl-3-propan-2-ylsulfonylprop-2-enenitrile.
What is the SMILES notation for 2-phenyl-3-propan-2-ylsulfonylprop-2-enenitrile?
The canonical SMILES for 2-phenyl-3-propan-2-ylsulfonylprop-2-enenitrile is CC(C)S(=O)(=O)C=C(C#N)c1ccccc1.
What is the InChIKey of 2-phenyl-3-propan-2-ylsulfonylprop-2-enenitrile?
The InChIKey is XCGFZOHVMUKKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-10(2)16(14,15)9-12(8-13)11-6-4-3-5-7-11/h3-7,9-10H,1-2H3.
What are the key properties of 2-phenyl-3-propan-2-ylsulfonylprop-2-enenitrile?
2-phenyl-3-propan-2-ylsulfonylprop-2-enenitrile has a molecular weight of 235.31 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-propan-2-ylsulfonylprop-2-enenitrile is sourced from PubChem (CID 67333624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).