(E)-3-(3-methylphenyl)-2-methylsulfonylprop-2-enenitrile

C11H11NO2S — CID 8828339

IUPAC(E)-3-(3-methylphenyl)-2-methylsulfonylprop-2-enenitrile
SMILESCc1cccc(/C=C(\C#N)S(C)(=O)=O)c1
InChIInChI=1S/C11H11NO2S/c1-9-4-3-5-10(6-9)7-11(8-12)15(2,13)14/h3-7H,1-2H3/b11-7+
InChIKeySIKVTUKLOVAMFJ-YRNVUSSQSA-N
MW221.28 g/mol
LogP1.90
Rot. Bonds2

About (E)-3-(3-methylphenyl)-2-methylsulfonylprop-2-enenitrile

(E)-3-(3-methylphenyl)-2-methylsulfonylprop-2-enenitrile (PubChem CID 8828339) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is (E)-3-(3-methylphenyl)-2-methylsulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-methylphenyl)-2-methylsulfonylprop-2-enenitrile
PubChem CID8828339
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name(E)-3-(3-methylphenyl)-2-methylsulfonylprop-2-enenitrile
SMILESCc1cccc(/C=C(\C#N)S(C)(=O)=O)c1
InChIInChI=1S/C11H11NO2S/c1-9-4-3-5-10(6-9)7-11(8-12)15(2,13)14/h3-7H,1-2H3/b11-7+
InChIKeySIKVTUKLOVAMFJ-YRNVUSSQSA-N
XLogP1.90
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.90
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

2-methylsulfonyl-3-phenylprop-2-enenitrile
CID 54020495
2-(4-fluorophenyl)sulfonyl-3-(3-methylphenyl)prop-2-enenitrile
CID 4017594
2-cyano-3-(3-methylphenyl)prop-2-enamide
CID 3601300
(E)-2-methylsulfonyl-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 8828302
(E)-3-(1H-indol-5-yl)-2-methylsulfonylprop-2-enenitrile
CID 119093630
2-methylsulfonyl-3-(4-nitrophenyl)prop-2-enenitrile
CID 84846577
(E)-3-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]-2-methylsulfonylprop-2-enenitrile
CID 8828486
3-[3-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 5094022
(E)-3-(2-chlorophenyl)-2-methylsulfonylprop-2-enenitrile
CID 8828255
3-methyl-4-(3-methylphenyl)but-3-en-2-one
CID 67408279
(Z)-2-(benzenesulfonyl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 733325
2-methoxyethyl 2-cyano-3-(3-methylphenyl)prop-2-enoate
CID 78785744

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methylphenyl)-2-methylsulfonylprop-2-enenitrile?
The IUPAC name of (E)-3-(3-methylphenyl)-2-methylsulfonylprop-2-enenitrile (CID 8828339) is (E)-3-(3-methylphenyl)-2-methylsulfonylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-methylphenyl)-2-methylsulfonylprop-2-enenitrile?
The canonical SMILES for (E)-3-(3-methylphenyl)-2-methylsulfonylprop-2-enenitrile is Cc1cccc(/C=C(\C#N)S(C)(=O)=O)c1.
What is the InChIKey of (E)-3-(3-methylphenyl)-2-methylsulfonylprop-2-enenitrile?
The InChIKey is SIKVTUKLOVAMFJ-YRNVUSSQSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-9-4-3-5-10(6-9)7-11(8-12)15(2,13)14/h3-7H,1-2H3/b11-7+.
What are the key properties of (E)-3-(3-methylphenyl)-2-methylsulfonylprop-2-enenitrile?
(E)-3-(3-methylphenyl)-2-methylsulfonylprop-2-enenitrile has a molecular weight of 221.28 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methylphenyl)-2-methylsulfonylprop-2-enenitrile is sourced from PubChem (CID 8828339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).