2-(2-methoxy-4,5-dimethylphenyl)sulfonylacetonitrile

C11H13NO3S — CID 28753057

IUPAC2-(2-methoxy-4,5-dimethylphenyl)sulfonylacetonitrile
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)CC#N
InChIInChI=1S/C11H13NO3S/c1-8-6-10(15-3)11(7-9(8)2)16(13,14)5-4-12/h6-7H,5H2,1-3H3
InChIKeySSUXCWWJNGWGHL-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.61
Rot. Bonds3

About 2-(2-methoxy-4,5-dimethylphenyl)sulfonylacetonitrile

2-(2-methoxy-4,5-dimethylphenyl)sulfonylacetonitrile (PubChem CID 28753057) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-(2-methoxy-4,5-dimethylphenyl)sulfonylacetonitrile.

Molecular Properties

Compound Name2-(2-methoxy-4,5-dimethylphenyl)sulfonylacetonitrile
PubChem CID28753057
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name2-(2-methoxy-4,5-dimethylphenyl)sulfonylacetonitrile
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)CC#N
InChIInChI=1S/C11H13NO3S/c1-8-6-10(15-3)11(7-9(8)2)16(13,14)5-4-12/h6-7H,5H2,1-3H3
InChIKeySSUXCWWJNGWGHL-UHFFFAOYSA-N
XLogP1.61
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylacetonitrile
CID 116853692
3-(2,5-dimethoxy-4-methylphenyl)sulfonylpropanenitrile
CID 116855325
3-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-methylpropanenitrile
CID 82020926
(2-methoxy-4,5-dimethylphenyl)sulfonylmethanethiol
CID 117036874
3-(4-methoxy-2,5-dimethylphenyl)sulfonylpropanenitrile
CID 28753127
1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-methylmethanamine
CID 117036146
(4-methoxy-2,5-dimethylphenyl)sulfonylformonitrile
CID 117036989
2-methoxy-4,5-dimethylbenzenesulfonamide
CID 27241719
2-(2-methylphenyl)sulfonylacetonitrile
CID 21255004
N-[(2-methoxy-4,5-dimethylphenyl)sulfonylmethyl]cyclopropanamine
CID 117036429
2-(3-bromo-4-methoxyphenyl)sulfonylacetonitrile
CID 116853688
2-(4-bromo-2-methylphenyl)sulfonylacetonitrile
CID 146647386

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-4,5-dimethylphenyl)sulfonylacetonitrile?
The IUPAC name of 2-(2-methoxy-4,5-dimethylphenyl)sulfonylacetonitrile (CID 28753057) is 2-(2-methoxy-4,5-dimethylphenyl)sulfonylacetonitrile.
What is the SMILES notation for 2-(2-methoxy-4,5-dimethylphenyl)sulfonylacetonitrile?
The canonical SMILES for 2-(2-methoxy-4,5-dimethylphenyl)sulfonylacetonitrile is COc1cc(C)c(C)cc1S(=O)(=O)CC#N.
What is the InChIKey of 2-(2-methoxy-4,5-dimethylphenyl)sulfonylacetonitrile?
The InChIKey is SSUXCWWJNGWGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-8-6-10(15-3)11(7-9(8)2)16(13,14)5-4-12/h6-7H,5H2,1-3H3.
What are the key properties of 2-(2-methoxy-4,5-dimethylphenyl)sulfonylacetonitrile?
2-(2-methoxy-4,5-dimethylphenyl)sulfonylacetonitrile has a molecular weight of 239.30 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-4,5-dimethylphenyl)sulfonylacetonitrile is sourced from PubChem (CID 28753057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).