4-oxo-4-(4-propan-2-ylsulfonylphenyl)butanenitrile

C13H15NO3S — CID 116862111

IUPAC4-oxo-4-(4-propan-2-ylsulfonylphenyl)butanenitrile
SMILESCC(C)S(=O)(=O)c1ccc(C(=O)CCC#N)cc1
InChIInChI=1S/C13H15NO3S/c1-10(2)18(16,17)12-7-5-11(6-8-12)13(15)4-3-9-14/h5-8,10H,3-4H2,1-2H3
InChIKeyMKJPOTKOSUGGKB-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.36
Rot. Bonds5

About 4-oxo-4-(4-propan-2-ylsulfonylphenyl)butanenitrile

4-oxo-4-(4-propan-2-ylsulfonylphenyl)butanenitrile (PubChem CID 116862111) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 4-oxo-4-(4-propan-2-ylsulfonylphenyl)butanenitrile.

Molecular Properties

Compound Name4-oxo-4-(4-propan-2-ylsulfonylphenyl)butanenitrile
PubChem CID116862111
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name4-oxo-4-(4-propan-2-ylsulfonylphenyl)butanenitrile
SMILESCC(C)S(=O)(=O)c1ccc(C(=O)CCC#N)cc1
InChIInChI=1S/C13H15NO3S/c1-10(2)18(16,17)12-7-5-11(6-8-12)13(15)4-3-9-14/h5-8,10H,3-4H2,1-2H3
InChIKeyMKJPOTKOSUGGKB-UHFFFAOYSA-N
XLogP2.36
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-1-(4-propan-2-ylsulfonylphenyl)ethanone
CID 70700384
2-cyano-N-(4-propan-2-ylsulfonylphenyl)acetamide
CID 115172909
2-(4-propan-2-ylsulfonylphenyl)prop-2-enenitrile
CID 116843134
2-(ethylamino)-1-(4-propan-2-ylsulfonylphenyl)ethanone
CID 98033362
2-(4-propan-2-ylsulfonylphenyl)acetonitrile
CID 82473214
4-(4-cyanobutanoyl)benzonitrile
CID 24723827
5-(4-butan-2-ylphenyl)-5-oxopentanenitrile
CID 112508119
1-propan-2-ylsulfonyl-4-prop-1-en-2-ylbenzene
CID 89343699
4-oxo-4-(3-propan-2-yloxyphenyl)butanenitrile
CID 61213015
3-[[2-(4-bromophenyl)-2-oxoethyl]-propan-2-ylamino]propanenitrile
CID 62036209
3-[[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-propan-2-ylamino]propanenitrile
CID 62035638
4-(4-chloro-3-methylphenyl)-4-oxobutanenitrile
CID 93213479

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(4-propan-2-ylsulfonylphenyl)butanenitrile?
The IUPAC name of 4-oxo-4-(4-propan-2-ylsulfonylphenyl)butanenitrile (CID 116862111) is 4-oxo-4-(4-propan-2-ylsulfonylphenyl)butanenitrile.
What is the SMILES notation for 4-oxo-4-(4-propan-2-ylsulfonylphenyl)butanenitrile?
The canonical SMILES for 4-oxo-4-(4-propan-2-ylsulfonylphenyl)butanenitrile is CC(C)S(=O)(=O)c1ccc(C(=O)CCC#N)cc1.
What is the InChIKey of 4-oxo-4-(4-propan-2-ylsulfonylphenyl)butanenitrile?
The InChIKey is MKJPOTKOSUGGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-10(2)18(16,17)12-7-5-11(6-8-12)13(15)4-3-9-14/h5-8,10H,3-4H2,1-2H3.
What are the key properties of 4-oxo-4-(4-propan-2-ylsulfonylphenyl)butanenitrile?
4-oxo-4-(4-propan-2-ylsulfonylphenyl)butanenitrile has a molecular weight of 265.33 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(4-propan-2-ylsulfonylphenyl)butanenitrile is sourced from PubChem (CID 116862111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).