2-(2,5-dimethoxy-4-methylsulfonylphenyl)propanenitrile

C12H15NO4S — CID 116835790

IUPAC2-(2,5-dimethoxy-4-methylsulfonylphenyl)propanenitrile
SMILESCOc1cc(S(C)(=O)=O)c(OC)cc1C(C)C#N
InChIInChI=1S/C12H15NO4S/c1-8(7-13)9-5-11(17-3)12(18(4,14)15)6-10(9)16-2/h5-6,8H,1-4H3
InChIKeyJKLRWXFEPMVGTR-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.73
Rot. Bonds4

About 2-(2,5-dimethoxy-4-methylsulfonylphenyl)propanenitrile

2-(2,5-dimethoxy-4-methylsulfonylphenyl)propanenitrile (PubChem CID 116835790) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-(2,5-dimethoxy-4-methylsulfonylphenyl)propanenitrile.

Molecular Properties

Compound Name2-(2,5-dimethoxy-4-methylsulfonylphenyl)propanenitrile
PubChem CID116835790
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name2-(2,5-dimethoxy-4-methylsulfonylphenyl)propanenitrile
SMILESCOc1cc(S(C)(=O)=O)c(OC)cc1C(C)C#N
InChIInChI=1S/C12H15NO4S/c1-8(7-13)9-5-11(17-3)12(18(4,14)15)6-10(9)16-2/h5-6,8H,1-4H3
InChIKeyJKLRWXFEPMVGTR-UHFFFAOYSA-N
XLogP1.73
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(2,5-dimethoxy-4-methylsulfonylphenyl)propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

amino-(2,5-dimethoxy-4-methylsulfonylphenyl)methanol
CID 116939710
2-(5-tert-butyl-2-methoxyphenyl)propanenitrile
CID 82079061
1-(5-fluoro-2-methoxy-4-methylsulfonylphenyl)ethanamine
CID 117370203
1-(2,5-dimethoxy-4-methylsulfonylphenyl)-N-methylmethanamine
CID 116927354
2-amino-1-(4,5-dimethoxy-2-methylsulfonylphenyl)ethanol
CID 117440336
2-(2,5-difluoro-4-methoxyphenyl)propanenitrile
CID 83699160
1-(isocyanatomethyl)-2,5-dimethoxy-4-methylsulfonylbenzene
CID 117430855
2-(4-methoxy-3-methylsulfonylphenyl)propanoic acid
CID 117399322
3-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-methylpropanenitrile
CID 82020926
2-(5-bromo-2-hydroxy-3-methoxyphenyl)propanenitrile
CID 131433064
(2,5-dimethoxy-4-methylsulfonylphenyl)methylhydrazine
CID 116932374
2-methoxy-4-methyl-1-methylsulfonylbenzene
CID 23546847

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxy-4-methylsulfonylphenyl)propanenitrile?
The IUPAC name of 2-(2,5-dimethoxy-4-methylsulfonylphenyl)propanenitrile (CID 116835790) is 2-(2,5-dimethoxy-4-methylsulfonylphenyl)propanenitrile.
What is the SMILES notation for 2-(2,5-dimethoxy-4-methylsulfonylphenyl)propanenitrile?
The canonical SMILES for 2-(2,5-dimethoxy-4-methylsulfonylphenyl)propanenitrile is COc1cc(S(C)(=O)=O)c(OC)cc1C(C)C#N.
What is the InChIKey of 2-(2,5-dimethoxy-4-methylsulfonylphenyl)propanenitrile?
The InChIKey is JKLRWXFEPMVGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-8(7-13)9-5-11(17-3)12(18(4,14)15)6-10(9)16-2/h5-6,8H,1-4H3.
What are the key properties of 2-(2,5-dimethoxy-4-methylsulfonylphenyl)propanenitrile?
2-(2,5-dimethoxy-4-methylsulfonylphenyl)propanenitrile has a molecular weight of 269.32 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxy-4-methylsulfonylphenyl)propanenitrile is sourced from PubChem (CID 116835790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).