3-(2,4-dimethylphenyl)sulfonylpropanenitrile

C11H13NO2S — CID 28753115

IUPAC3-(2,4-dimethylphenyl)sulfonylpropanenitrile
SMILESCc1ccc(S(=O)(=O)CCC#N)c(C)c1
InChIInChI=1S/C11H13NO2S/c1-9-4-5-11(10(2)8-9)15(13,14)7-3-6-12/h4-5,8H,3,7H2,1-2H3
InChIKeyURJYXTWKHWJWCI-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.99
Rot. Bonds3

About 3-(2,4-dimethylphenyl)sulfonylpropanenitrile

3-(2,4-dimethylphenyl)sulfonylpropanenitrile (PubChem CID 28753115) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)sulfonylpropanenitrile.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)sulfonylpropanenitrile
PubChem CID28753115
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name3-(2,4-dimethylphenyl)sulfonylpropanenitrile
SMILESCc1ccc(S(=O)(=O)CCC#N)c(C)c1
InChIInChI=1S/C11H13NO2S/c1-9-4-5-11(10(2)8-9)15(13,14)7-3-6-12/h4-5,8H,3,7H2,1-2H3
InChIKeyURJYXTWKHWJWCI-UHFFFAOYSA-N
XLogP1.99
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 ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-ethoxy-2-methylphenyl)sulfonylpropanenitrile
CID 71563431
3-(2,4,6-trimethylphenyl)sulfonylpropanenitrile
CID 4038790
2-(2,4-dimethylphenyl)sulfonylethanethiol
CID 117036897
3-(4-methoxy-2,5-dimethylphenyl)sulfonylpropanenitrile
CID 28753127
3-(2,5-dimethoxy-4-methylphenyl)sulfonylpropanenitrile
CID 116855325
(2S)-1-(2,4-dimethylphenyl)sulfonylpropan-2-ol
CID 124624181
2-(4-bromo-2-methylphenyl)sulfonylacetonitrile
CID 146647386
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 28705351
3-(5-bromo-2-methoxyphenyl)sulfonylpropanenitrile
CID 116855306
3-[(2,4-dimethylphenyl)sulfonylmethyl]azetidine
CID 117032073
2-(2-cyanoethylsulfonyl)-N-(2,5-dimethylphenyl)acetamide
CID 82181488
1-(2,4-dimethylphenyl)sulfonyl-3,3-dimethylcyclobutane-1-carbonitrile
CID 64997883

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)sulfonylpropanenitrile?
The IUPAC name of 3-(2,4-dimethylphenyl)sulfonylpropanenitrile (CID 28753115) is 3-(2,4-dimethylphenyl)sulfonylpropanenitrile.
What is the SMILES notation for 3-(2,4-dimethylphenyl)sulfonylpropanenitrile?
The canonical SMILES for 3-(2,4-dimethylphenyl)sulfonylpropanenitrile is Cc1ccc(S(=O)(=O)CCC#N)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)sulfonylpropanenitrile?
The InChIKey is URJYXTWKHWJWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-9-4-5-11(10(2)8-9)15(13,14)7-3-6-12/h4-5,8H,3,7H2,1-2H3.
What are the key properties of 3-(2,4-dimethylphenyl)sulfonylpropanenitrile?
3-(2,4-dimethylphenyl)sulfonylpropanenitrile has a molecular weight of 223.30 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)sulfonylpropanenitrile is sourced from PubChem (CID 28753115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).