3-(4-methylphenyl)sulfonylprop-2-enenitrile

C10H9NO2S — CID 2301

IUPAC3-(4-methylphenyl)sulfonylprop-2-enenitrile
SMILESCc1ccc(S(=O)(=O)C=CC#N)cc1
InChIInChI=1S/C10H9NO2S/c1-9-3-5-10(6-4-9)14(12,13)8-2-7-11/h2-6,8H,1H3
InChIKeyDOEWDSDBFRHVAP-UHFFFAOYSA-N
MW207.25 g/mol
LogP1.81
Rot. Bonds2

About 3-(4-methylphenyl)sulfonylprop-2-enenitrile

3-(4-methylphenyl)sulfonylprop-2-enenitrile (PubChem CID 2301) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonylprop-2-enenitrile
PubChem CID2301
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name3-(4-methylphenyl)sulfonylprop-2-enenitrile
SMILESCc1ccc(S(=O)(=O)C=CC#N)cc1
InChIInChI=1S/C10H9NO2S/c1-9-3-5-10(6-4-9)14(12,13)8-2-7-11/h2-6,8H,1H3
InChIKeyDOEWDSDBFRHVAP-UHFFFAOYSA-N
XLogP1.81
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 51.81
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
Acrylonitrile, 3-(phenylsulfonyl)-
CID 1711930
4-Cyanobenzenesulfonyl chloride
CID 39497
alpha-(Methylsulphonyl)toluene
CID 76562
2-((4-Methylphenyl)sulfonyl)acetamide
CID 104164
Sulfone, allyl p-tolyl
CID 96276
1-(Ethylsulfonyl)-4-methylbenzene
CID 97651

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonylprop-2-enenitrile?
The IUPAC name of 3-(4-methylphenyl)sulfonylprop-2-enenitrile (CID 2301) is 3-(4-methylphenyl)sulfonylprop-2-enenitrile.
What is the SMILES notation for 3-(4-methylphenyl)sulfonylprop-2-enenitrile?
The canonical SMILES for 3-(4-methylphenyl)sulfonylprop-2-enenitrile is Cc1ccc(S(=O)(=O)C=CC#N)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonylprop-2-enenitrile?
The InChIKey is DOEWDSDBFRHVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c1-9-3-5-10(6-4-9)14(12,13)8-2-7-11/h2-6,8H,1H3.
What are the key properties of 3-(4-methylphenyl)sulfonylprop-2-enenitrile?
3-(4-methylphenyl)sulfonylprop-2-enenitrile has a molecular weight of 207.25 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 2301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).