3-(3-ethyl-4-methoxyphenyl)sulfonylpropanenitrile

C12H15NO3S — CID 116855311

IUPAC3-(3-ethyl-4-methoxyphenyl)sulfonylpropanenitrile
SMILESCCc1cc(S(=O)(=O)CCC#N)ccc1OC
InChIInChI=1S/C12H15NO3S/c1-3-10-9-11(5-6-12(10)16-2)17(14,15)8-4-7-13/h5-6,9H,3-4,8H2,1-2H3
InChIKeyQNRHBHJOXMHIKP-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.94
Rot. Bonds5

About 3-(3-ethyl-4-methoxyphenyl)sulfonylpropanenitrile

3-(3-ethyl-4-methoxyphenyl)sulfonylpropanenitrile (PubChem CID 116855311) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-(3-ethyl-4-methoxyphenyl)sulfonylpropanenitrile.

Molecular Properties

Compound Name3-(3-ethyl-4-methoxyphenyl)sulfonylpropanenitrile
PubChem CID116855311
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name3-(3-ethyl-4-methoxyphenyl)sulfonylpropanenitrile
SMILESCCc1cc(S(=O)(=O)CCC#N)ccc1OC
InChIInChI=1S/C12H15NO3S/c1-3-10-9-11(5-6-12(10)16-2)17(14,15)8-4-7-13/h5-6,9H,3-4,8H2,1-2H3
InChIKeyQNRHBHJOXMHIKP-UHFFFAOYSA-N
XLogP1.94
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-ethyl-4-methoxyphenyl)butanenitrile
CID 96657172
3-(3-ethyl-4-methoxy-N-methylanilino)propanenitrile
CID 115230759
3-(5-bromo-2-methoxyphenyl)sulfonylpropanenitrile
CID 116855306
2-(3-ethyl-4-methoxyanilino)acetonitrile
CID 115130737
3-(2,5-dimethoxy-4-methylphenyl)sulfonylpropanenitrile
CID 116855325
2-(3-bromo-4-methoxyphenyl)sulfonylacetonitrile
CID 116853688
3-(4-methoxy-2,5-dimethylphenyl)sulfonylpropanenitrile
CID 28753127
N-(3-cyanophenyl)-3-ethyl-4-methoxybenzenesulfonamide
CID 110757847
2-cyano-N-[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]acetamide
CID 168522709
(2-methoxy-5-methylsulfonylphenyl)methanesulfonyl chloride
CID 117481135
3-(4-fluorophenyl)sulfonylpropanenitrile
CID 4739600
N-(2-cyanoethyl)-N-ethyl-3,4-dimethoxybenzenesulfonamide
CID 39419244

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-4-methoxyphenyl)sulfonylpropanenitrile?
The IUPAC name of 3-(3-ethyl-4-methoxyphenyl)sulfonylpropanenitrile (CID 116855311) is 3-(3-ethyl-4-methoxyphenyl)sulfonylpropanenitrile.
What is the SMILES notation for 3-(3-ethyl-4-methoxyphenyl)sulfonylpropanenitrile?
The canonical SMILES for 3-(3-ethyl-4-methoxyphenyl)sulfonylpropanenitrile is CCc1cc(S(=O)(=O)CCC#N)ccc1OC.
What is the InChIKey of 3-(3-ethyl-4-methoxyphenyl)sulfonylpropanenitrile?
The InChIKey is QNRHBHJOXMHIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-3-10-9-11(5-6-12(10)16-2)17(14,15)8-4-7-13/h5-6,9H,3-4,8H2,1-2H3.
What are the key properties of 3-(3-ethyl-4-methoxyphenyl)sulfonylpropanenitrile?
3-(3-ethyl-4-methoxyphenyl)sulfonylpropanenitrile has a molecular weight of 253.32 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-4-methoxyphenyl)sulfonylpropanenitrile is sourced from PubChem (CID 116855311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).