3-(4-methoxy-2,5-dimethylphenyl)sulfonylpropanenitrile

C12H15NO3S — CID 28753127

IUPAC3-(4-methoxy-2,5-dimethylphenyl)sulfonylpropanenitrile
SMILESCOc1cc(C)c(S(=O)(=O)CCC#N)cc1C
InChIInChI=1S/C12H15NO3S/c1-9-8-12(10(2)7-11(9)16-3)17(14,15)6-4-5-13/h7-8H,4,6H2,1-3H3
InChIKeyATQSYWLZIJFVMW-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.00
Rot. Bonds4

About 3-(4-methoxy-2,5-dimethylphenyl)sulfonylpropanenitrile

3-(4-methoxy-2,5-dimethylphenyl)sulfonylpropanenitrile (PubChem CID 28753127) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-(4-methoxy-2,5-dimethylphenyl)sulfonylpropanenitrile.

Molecular Properties

Compound Name3-(4-methoxy-2,5-dimethylphenyl)sulfonylpropanenitrile
PubChem CID28753127
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name3-(4-methoxy-2,5-dimethylphenyl)sulfonylpropanenitrile
SMILESCOc1cc(C)c(S(=O)(=O)CCC#N)cc1C
InChIInChI=1S/C12H15NO3S/c1-9-8-12(10(2)7-11(9)16-3)17(14,15)6-4-5-13/h7-8H,4,6H2,1-3H3
InChIKeyATQSYWLZIJFVMW-UHFFFAOYSA-N
XLogP2.00
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,5-dimethoxy-4-methylphenyl)sulfonylpropanenitrile
CID 116855325
(4-methoxy-2,5-dimethylphenyl)sulfonylformonitrile
CID 117036989
2-(2-methoxy-4,5-dimethylphenyl)sulfonylacetonitrile
CID 28753057
3-(5-bromo-2-methoxyphenyl)sulfonylpropanenitrile
CID 116855306
3-(2,4-dimethylphenyl)sulfonylpropanenitrile
CID 28753115
2-(4,5-dimethoxy-2-methylphenyl)sulfonylethanol
CID 116852786
3-(4-ethoxy-2-methylphenyl)sulfonylpropanenitrile
CID 71563431
2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylacetonitrile
CID 116853692
3-(3-ethyl-4-methoxyphenyl)sulfonylpropanenitrile
CID 116855311
3-(2,4,6-trimethylphenyl)sulfonylpropanenitrile
CID 4038790
4-methoxy-N-(2-methoxyethyl)-2,5-dimethylbenzenesulfonamide
CID 15943934
3-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-methylpropanenitrile
CID 82020926

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-2,5-dimethylphenyl)sulfonylpropanenitrile?
The IUPAC name of 3-(4-methoxy-2,5-dimethylphenyl)sulfonylpropanenitrile (CID 28753127) is 3-(4-methoxy-2,5-dimethylphenyl)sulfonylpropanenitrile.
What is the SMILES notation for 3-(4-methoxy-2,5-dimethylphenyl)sulfonylpropanenitrile?
The canonical SMILES for 3-(4-methoxy-2,5-dimethylphenyl)sulfonylpropanenitrile is COc1cc(C)c(S(=O)(=O)CCC#N)cc1C.
What is the InChIKey of 3-(4-methoxy-2,5-dimethylphenyl)sulfonylpropanenitrile?
The InChIKey is ATQSYWLZIJFVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-9-8-12(10(2)7-11(9)16-3)17(14,15)6-4-5-13/h7-8H,4,6H2,1-3H3.
What are the key properties of 3-(4-methoxy-2,5-dimethylphenyl)sulfonylpropanenitrile?
3-(4-methoxy-2,5-dimethylphenyl)sulfonylpropanenitrile has a molecular weight of 253.32 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-2,5-dimethylphenyl)sulfonylpropanenitrile is sourced from PubChem (CID 28753127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).