3-(3,4-dimethylphenyl)sulfonylpentanenitrile

C13H17NO2S — CID 64691790

IUPAC3-(3,4-dimethylphenyl)sulfonylpentanenitrile
SMILESCCC(CC#N)S(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C13H17NO2S/c1-4-12(7-8-14)17(15,16)13-6-5-10(2)11(3)9-13/h5-6,9,12H,4,7H2,1-3H3
InChIKeyWAMMHUWFVLVZSL-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.77
Rot. Bonds4

About 3-(3,4-dimethylphenyl)sulfonylpentanenitrile

3-(3,4-dimethylphenyl)sulfonylpentanenitrile (PubChem CID 64691790) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)sulfonylpentanenitrile.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)sulfonylpentanenitrile
PubChem CID64691790
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name3-(3,4-dimethylphenyl)sulfonylpentanenitrile
SMILESCCC(CC#N)S(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C13H17NO2S/c1-4-12(7-8-14)17(15,16)13-6-5-10(2)11(3)9-13/h5-6,9,12H,4,7H2,1-3H3
InChIKeyWAMMHUWFVLVZSL-UHFFFAOYSA-N
XLogP2.77
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chloro-4-fluorophenyl)sulfonylpentanenitrile
CID 64690807
2-(3,4-dimethylphenyl)sulfonyl-3-methylpentanenitrile
CID 79446886
1,2-dimethyl-4-propan-2-ylsulfonylbenzene
CID 58551166
N-(2-cyanoethyl)-3,4-dimethyl-N-propan-2-ylbenzenesulfonamide
CID 54996736
(3,4-dimethylphenyl)-ethyl-imino-oxo-λ6-sulfane
CID 125425039
N-(2-cyanopropyl)-N-ethyl-3,4-dimethylbenzenesulfonamide
CID 47387971
2-(3,4-dimethylphenyl)sulfonyl-N,N-diethylpropanamide
CID 86992879
3,4-dimethylbenzenesulfonic acid;hydrate
CID 155773835
N-(2-ethylbutyl)-3,4-dimethylbenzenesulfonamide
CID 84512808
N-(1-cyanobutan-2-yl)-4-methyl-3-nitrobenzenesulfonamide
CID 62647076
4-(4-ethyl-3-methylphenyl)sulfonyl-1,2-dimethylbenzene
CID 90181116
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 28705350

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)sulfonylpentanenitrile?
The IUPAC name of 3-(3,4-dimethylphenyl)sulfonylpentanenitrile (CID 64691790) is 3-(3,4-dimethylphenyl)sulfonylpentanenitrile.
What is the SMILES notation for 3-(3,4-dimethylphenyl)sulfonylpentanenitrile?
The canonical SMILES for 3-(3,4-dimethylphenyl)sulfonylpentanenitrile is CCC(CC#N)S(=O)(=O)c1ccc(C)c(C)c1.
What is the InChIKey of 3-(3,4-dimethylphenyl)sulfonylpentanenitrile?
The InChIKey is WAMMHUWFVLVZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-4-12(7-8-14)17(15,16)13-6-5-10(2)11(3)9-13/h5-6,9,12H,4,7H2,1-3H3.
What are the key properties of 3-(3,4-dimethylphenyl)sulfonylpentanenitrile?
3-(3,4-dimethylphenyl)sulfonylpentanenitrile has a molecular weight of 251.35 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)sulfonylpentanenitrile is sourced from PubChem (CID 64691790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).