2-[(4-methylphenyl)sulfonylmethyl]prop-2-enenitrile

C11H11NO2S — CID 832394

IUPAC2-[(4-methylphenyl)sulfonylmethyl]prop-2-enenitrile
SMILESC=C(C#N)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H11NO2S/c1-9-3-5-11(6-4-9)15(13,14)8-10(2)7-12/h3-6H,2,8H2,1H3
InChIKeySDMHKNRXCMIZSA-UHFFFAOYSA-N
MW221.28 g/mol
LogP1.85
Rot. Bonds3

About 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enenitrile

2-[(4-methylphenyl)sulfonylmethyl]prop-2-enenitrile (PubChem CID 832394) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonylmethyl]prop-2-enenitrile
PubChem CID832394
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name2-[(4-methylphenyl)sulfonylmethyl]prop-2-enenitrile
SMILESC=C(C#N)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H11NO2S/c1-9-3-5-11(6-4-9)15(13,14)8-10(2)7-12/h3-6H,2,8H2,1H3
InChIKeySDMHKNRXCMIZSA-UHFFFAOYSA-N
XLogP1.85
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.85
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

Diiodomethyl p-tolyl sulfone
CID 62738
Tosylmethyl isocyanide
CID 161915
(2E)-3-(4-methylbenzenesulfonyl)prop-2-enenitrile
CID 5353431
Bay 11-7085
CID 5353432
Benzene, 1-methyl-4-(phenylsulfonyl)-
CID 69497
Benzene, 1,1'-sulfonylbis(4-methyl-
CID 69030
4-Cyanobenzenesulfonyl chloride
CID 39497
2-((4-Methylphenyl)sulfonyl)acetamide
CID 104164
Sulfone, allyl p-tolyl
CID 96276
1-(Ethylsulfonyl)-4-methylbenzene
CID 97651
P-Tolyl vinyl sulfone
CID 79665
p-Tolyl methyl sulfone
CID 18521

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enenitrile?
The IUPAC name of 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enenitrile (CID 832394) is 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enenitrile.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enenitrile?
The canonical SMILES for 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enenitrile is C=C(C#N)CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enenitrile?
The InChIKey is SDMHKNRXCMIZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-9-3-5-11(6-4-9)15(13,14)8-10(2)7-12/h3-6H,2,8H2,1H3.
What are the key properties of 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enenitrile?
2-[(4-methylphenyl)sulfonylmethyl]prop-2-enenitrile has a molecular weight of 221.28 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enenitrile is sourced from PubChem (CID 832394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).