3-(2,5-dimethoxy-4-methylphenyl)sulfonylpropanenitrile

C12H15NO4S — CID 116855325

IUPAC3-(2,5-dimethoxy-4-methylphenyl)sulfonylpropanenitrile
SMILESCOc1cc(S(=O)(=O)CCC#N)c(OC)cc1C
InChIInChI=1S/C12H15NO4S/c1-9-7-11(17-3)12(8-10(9)16-2)18(14,15)6-4-5-13/h7-8H,4,6H2,1-3H3
InChIKeyCRWPAVQFVHDDPX-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.70
Rot. Bonds5

About 3-(2,5-dimethoxy-4-methylphenyl)sulfonylpropanenitrile

3-(2,5-dimethoxy-4-methylphenyl)sulfonylpropanenitrile (PubChem CID 116855325) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-(2,5-dimethoxy-4-methylphenyl)sulfonylpropanenitrile.

Molecular Properties

Compound Name3-(2,5-dimethoxy-4-methylphenyl)sulfonylpropanenitrile
PubChem CID116855325
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name3-(2,5-dimethoxy-4-methylphenyl)sulfonylpropanenitrile
SMILESCOc1cc(S(=O)(=O)CCC#N)c(OC)cc1C
InChIInChI=1S/C12H15NO4S/c1-9-7-11(17-3)12(8-10(9)16-2)18(14,15)6-4-5-13/h7-8H,4,6H2,1-3H3
InChIKeyCRWPAVQFVHDDPX-UHFFFAOYSA-N
XLogP1.70
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-methoxy-2,5-dimethylphenyl)sulfonylpropanenitrile
CID 28753127
2-(2-methoxy-4,5-dimethylphenyl)sulfonylacetonitrile
CID 28753057
3-(5-bromo-2-methoxyphenyl)sulfonylpropanenitrile
CID 116855306
3-(2,4-dimethylphenyl)sulfonylpropanenitrile
CID 28753115
3-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-methylpropanenitrile
CID 82020926
(4-methoxy-2,5-dimethylphenyl)sulfonylformonitrile
CID 117036989
(2-methoxy-4,5-dimethylphenyl)sulfonylmethanethiol
CID 117036874
2-(4,5-dimethoxy-2-methylphenyl)sulfonylethanol
CID 116852786
5-(4-amino-2-methoxyphenyl)sulfonylpentanenitrile
CID 81206708
3-(3-ethyl-4-methoxyphenyl)sulfonylpropanenitrile
CID 116855311
3-(2,4,6-trimethylphenyl)sulfonylpropanenitrile
CID 4038790
2,5-dimethoxy-N,4-dimethylbenzenesulfonamide
CID 50876508

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxy-4-methylphenyl)sulfonylpropanenitrile?
The IUPAC name of 3-(2,5-dimethoxy-4-methylphenyl)sulfonylpropanenitrile (CID 116855325) is 3-(2,5-dimethoxy-4-methylphenyl)sulfonylpropanenitrile.
What is the SMILES notation for 3-(2,5-dimethoxy-4-methylphenyl)sulfonylpropanenitrile?
The canonical SMILES for 3-(2,5-dimethoxy-4-methylphenyl)sulfonylpropanenitrile is COc1cc(S(=O)(=O)CCC#N)c(OC)cc1C.
What is the InChIKey of 3-(2,5-dimethoxy-4-methylphenyl)sulfonylpropanenitrile?
The InChIKey is CRWPAVQFVHDDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-9-7-11(17-3)12(8-10(9)16-2)18(14,15)6-4-5-13/h7-8H,4,6H2,1-3H3.
What are the key properties of 3-(2,5-dimethoxy-4-methylphenyl)sulfonylpropanenitrile?
3-(2,5-dimethoxy-4-methylphenyl)sulfonylpropanenitrile has a molecular weight of 269.32 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxy-4-methylphenyl)sulfonylpropanenitrile is sourced from PubChem (CID 116855325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).