2-(4-propan-2-ylsulfonylphenyl)prop-2-enenitrile

C12H13NO2S — CID 116843134

IUPAC2-(4-propan-2-ylsulfonylphenyl)prop-2-enenitrile
SMILESC=C(C#N)c1ccc(S(=O)(=O)C(C)C)cc1
InChIInChI=1S/C12H13NO2S/c1-9(2)16(14,15)12-6-4-11(5-7-12)10(3)8-13/h4-7,9H,3H2,1-2H3
InChIKeySTTIAFALQOZEFF-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.41
Rot. Bonds3

About 2-(4-propan-2-ylsulfonylphenyl)prop-2-enenitrile

2-(4-propan-2-ylsulfonylphenyl)prop-2-enenitrile (PubChem CID 116843134) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 2-(4-propan-2-ylsulfonylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(4-propan-2-ylsulfonylphenyl)prop-2-enenitrile
PubChem CID116843134
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name2-(4-propan-2-ylsulfonylphenyl)prop-2-enenitrile
SMILESC=C(C#N)c1ccc(S(=O)(=O)C(C)C)cc1
InChIInChI=1S/C12H13NO2S/c1-9(2)16(14,15)12-6-4-11(5-7-12)10(3)8-13/h4-7,9H,3H2,1-2H3
InChIKeySTTIAFALQOZEFF-UHFFFAOYSA-N
XLogP2.41
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 ≤ 52.41
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

1-propan-2-ylsulfonyl-4-prop-1-en-2-ylbenzene
CID 89343699
2-(4-ethylsulfonylphenyl)prop-2-enenitrile
CID 116843132
4-oxo-4-(4-propan-2-ylsulfonylphenyl)butanenitrile
CID 116862111
2-(4-propan-2-ylsulfonylphenyl)acetonitrile
CID 82473214
2-cyano-N-(4-propan-2-ylsulfonylphenyl)acetamide
CID 115172909
2-bromo-1-(4-propan-2-ylsulfonylphenyl)ethanone
CID 70700384
N-(3-cyanothiophen-2-yl)-4-propan-2-ylsulfonylbenzamide
CID 18587186
2-propan-2-ylsulfonyl-5-prop-1-en-2-ylbenzonitrile
CID 68750501
1-nitro-4-propan-2-ylsulfonylbenzene
CID 4228077
N-phenyl-4-propan-2-ylsulfonylbenzamide
CID 41148668
2-(ethylamino)-1-(4-propan-2-ylsulfonylphenyl)ethanone
CID 98033362
4-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 46490464

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylsulfonylphenyl)prop-2-enenitrile?
The IUPAC name of 2-(4-propan-2-ylsulfonylphenyl)prop-2-enenitrile (CID 116843134) is 2-(4-propan-2-ylsulfonylphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(4-propan-2-ylsulfonylphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(4-propan-2-ylsulfonylphenyl)prop-2-enenitrile is C=C(C#N)c1ccc(S(=O)(=O)C(C)C)cc1.
What is the InChIKey of 2-(4-propan-2-ylsulfonylphenyl)prop-2-enenitrile?
The InChIKey is STTIAFALQOZEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-9(2)16(14,15)12-6-4-11(5-7-12)10(3)8-13/h4-7,9H,3H2,1-2H3.
What are the key properties of 2-(4-propan-2-ylsulfonylphenyl)prop-2-enenitrile?
2-(4-propan-2-ylsulfonylphenyl)prop-2-enenitrile has a molecular weight of 235.31 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylsulfonylphenyl)prop-2-enenitrile is sourced from PubChem (CID 116843134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).