2-methyl-3-(2-methylphenyl)sulfonylpropanenitrile

C11H13NO2S — CID 64692244

IUPAC2-methyl-3-(2-methylphenyl)sulfonylpropanenitrile
SMILESCc1ccccc1S(=O)(=O)CC(C)C#N
InChIInChI=1S/C11H13NO2S/c1-9(7-12)8-15(13,14)11-6-4-3-5-10(11)2/h3-6,9H,8H2,1-2H3
InChIKeyILWCDUCHCCHYOZ-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.93
Rot. Bonds3

About 2-methyl-3-(2-methylphenyl)sulfonylpropanenitrile

2-methyl-3-(2-methylphenyl)sulfonylpropanenitrile (PubChem CID 64692244) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 2-methyl-3-(2-methylphenyl)sulfonylpropanenitrile.

Molecular Properties

Compound Name2-methyl-3-(2-methylphenyl)sulfonylpropanenitrile
PubChem CID64692244
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name2-methyl-3-(2-methylphenyl)sulfonylpropanenitrile
SMILESCc1ccccc1S(=O)(=O)CC(C)C#N
InChIInChI=1S/C11H13NO2S/c1-9(7-12)8-15(13,14)11-6-4-3-5-10(11)2/h3-6,9H,8H2,1-2H3
InChIKeyILWCDUCHCCHYOZ-UHFFFAOYSA-N
XLogP1.93
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methylphenyl)sulfonylacetonitrile
CID 21255004
3-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-methylpropanenitrile
CID 82020926
3-amino-4-(2-methylphenyl)sulfonylbutan-1-ol
CID 64899074
2-[1-[(2-methylphenyl)sulfonylmethyl]cyclopropyl]acetonitrile
CID 65493456
acetonitrile;2-methylbenzenesulfonic acid;hydrate
CID 174793165
2-methylbenzenesulfonic acid;oxalonitrile;sulfane
CID 174812849
1-cyclohexyl-2-methyl-3-(2-methylphenyl)sulfonylpropan-1-one
CID 56980064
1-cyclopentyl-N-methyl-2-(2-methylphenyl)sulfonylethanamine
CID 104754126
1-(2-methylphenyl)sulfonyl-N-propylpentan-2-amine
CID 64674005
2-methylbenzenesulfonate;tetramethylphosphanium
CID 22725746
3-(5-chlorothiophen-2-yl)sulfonyl-2-methylpropanenitrile
CID 82020928
CID 88736632
CID 88736632

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-methylphenyl)sulfonylpropanenitrile?
The IUPAC name of 2-methyl-3-(2-methylphenyl)sulfonylpropanenitrile (CID 64692244) is 2-methyl-3-(2-methylphenyl)sulfonylpropanenitrile.
What is the SMILES notation for 2-methyl-3-(2-methylphenyl)sulfonylpropanenitrile?
The canonical SMILES for 2-methyl-3-(2-methylphenyl)sulfonylpropanenitrile is Cc1ccccc1S(=O)(=O)CC(C)C#N.
What is the InChIKey of 2-methyl-3-(2-methylphenyl)sulfonylpropanenitrile?
The InChIKey is ILWCDUCHCCHYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-9(7-12)8-15(13,14)11-6-4-3-5-10(11)2/h3-6,9H,8H2,1-2H3.
What are the key properties of 2-methyl-3-(2-methylphenyl)sulfonylpropanenitrile?
2-methyl-3-(2-methylphenyl)sulfonylpropanenitrile has a molecular weight of 223.30 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-methylphenyl)sulfonylpropanenitrile is sourced from PubChem (CID 64692244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).