3-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-methylpropanenitrile

C13H17NO3S — CID 82020926

IUPAC3-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-methylpropanenitrile
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)CC(C)C#N
InChIInChI=1S/C13H17NO3S/c1-9(7-14)8-18(15,16)13-6-11(3)10(2)5-12(13)17-4/h5-6,9H,8H2,1-4H3
InChIKeyUITQVPDSVJDKIM-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.25
Rot. Bonds4

About 3-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-methylpropanenitrile

3-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-methylpropanenitrile (PubChem CID 82020926) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-methylpropanenitrile
PubChem CID82020926
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name3-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-methylpropanenitrile
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)CC(C)C#N
InChIInChI=1S/C13H17NO3S/c1-9(7-14)8-18(15,16)13-6-11(3)10(2)5-12(13)17-4/h5-6,9H,8H2,1-4H3
InChIKeyUITQVPDSVJDKIM-UHFFFAOYSA-N
XLogP2.25
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methoxy-4,5-dimethylphenyl)sulfonylacetonitrile
CID 28753057
2-methyl-3-(2-methylphenyl)sulfonylpropanenitrile
CID 64692244
(2-methoxy-4,5-dimethylphenyl)sulfonylmethanethiol
CID 117036874
3-(2,5-dimethoxy-4-methylphenyl)sulfonylpropanenitrile
CID 116855325
1-methoxy-4,5-dimethyl-2-propan-2-ylsulfonylbenzene
CID 117031955
1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-methylmethanamine
CID 117036146
2-methoxy-4,5-dimethyl-N-(2-methylpropyl)benzenesulfonamide
CID 43845640
2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylacetonitrile
CID 116853692
3-(4-methoxy-2,5-dimethylphenyl)sulfonylpropanenitrile
CID 28753127
(4-methoxy-2,5-dimethylphenyl)sulfonylformonitrile
CID 117036989
2-methoxy-4,5-dimethylbenzenesulfonamide
CID 27241719
N-[(2-methoxy-4,5-dimethylphenyl)sulfonylmethyl]cyclopropanamine
CID 117036429

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-methylpropanenitrile?
The IUPAC name of 3-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-methylpropanenitrile (CID 82020926) is 3-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-methylpropanenitrile.
What is the SMILES notation for 3-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-methylpropanenitrile?
The canonical SMILES for 3-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-methylpropanenitrile is COc1cc(C)c(C)cc1S(=O)(=O)CC(C)C#N.
What is the InChIKey of 3-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-methylpropanenitrile?
The InChIKey is UITQVPDSVJDKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-9(7-14)8-18(15,16)13-6-11(3)10(2)5-12(13)17-4/h5-6,9H,8H2,1-4H3.
What are the key properties of 3-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-methylpropanenitrile?
3-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-methylpropanenitrile has a molecular weight of 267.35 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-methylpropanenitrile is sourced from PubChem (CID 82020926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).