4-[2-(4-methylphenyl)sulfinylacetyl]benzonitrile

C16H13NO2S — CID 14380227

IUPAC4-[2-(4-methylphenyl)sulfinylacetyl]benzonitrile
SMILESCc1ccc(S(=O)CC(=O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C16H13NO2S/c1-12-2-8-15(9-3-12)20(19)11-16(18)14-6-4-13(10-17)5-7-14/h2-9H,11H2,1H3
InChIKeyLXMJOXKQLJXPES-UHFFFAOYSA-N
MW283.35 g/mol
LogP2.86
Rot. Bonds4

About 4-[2-(4-methylphenyl)sulfinylacetyl]benzonitrile

4-[2-(4-methylphenyl)sulfinylacetyl]benzonitrile (PubChem CID 14380227) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is 4-[2-(4-methylphenyl)sulfinylacetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-methylphenyl)sulfinylacetyl]benzonitrile
PubChem CID14380227
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Name4-[2-(4-methylphenyl)sulfinylacetyl]benzonitrile
SMILESCc1ccc(S(=O)CC(=O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C16H13NO2S/c1-12-2-8-15(9-3-12)20(19)11-16(18)14-6-4-13(10-17)5-7-14/h2-9H,11H2,1H3
InChIKeyLXMJOXKQLJXPES-UHFFFAOYSA-N
XLogP2.86
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[2-(4-methylphenyl)sulfinylacetyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-thiophen-2-ylsulfinylacetyl)benzonitrile
CID 64639286
4-[12-(4-cyanophenyl)-12-oxododecanoyl]benzonitrile
CID 143092432
2-[(S)-(4-methylphenyl)sulfinyl]acetic acid
CID 54403067
4-(5,5-dimethylhexanoyl)benzonitrile
CID 157255786
2-(2,3-dihydro-1H-inden-5-ylsulfinyl)-1-(4-methylphenyl)ethanone
CID 64639088
1-(2,3-dihydro-1H-inden-5-yl)-2-(4-methylphenyl)sulfinylethanone
CID 64635738
2-(3-chlorophenyl)sulfinyl-1-(4-methylphenyl)ethanone
CID 64638145
N,N-dimethyl-2-[(R)-(4-methylphenyl)sulfinyl]acetamide
CID 10867970
methyl 2-[(R)-(4-methylphenyl)sulfinyl]acetate
CID 10751029
4-(4-cyanobutanoyl)benzonitrile
CID 24723827
1-chloro-3-(4-methylphenyl)sulfinylpropan-2-one
CID 13495347
4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile
CID 135368287

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylphenyl)sulfinylacetyl]benzonitrile?
The IUPAC name of 4-[2-(4-methylphenyl)sulfinylacetyl]benzonitrile (CID 14380227) is 4-[2-(4-methylphenyl)sulfinylacetyl]benzonitrile.
What is the SMILES notation for 4-[2-(4-methylphenyl)sulfinylacetyl]benzonitrile?
The canonical SMILES for 4-[2-(4-methylphenyl)sulfinylacetyl]benzonitrile is Cc1ccc(S(=O)CC(=O)c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[2-(4-methylphenyl)sulfinylacetyl]benzonitrile?
The InChIKey is LXMJOXKQLJXPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S/c1-12-2-8-15(9-3-12)20(19)11-16(18)14-6-4-13(10-17)5-7-14/h2-9H,11H2,1H3.
What are the key properties of 4-[2-(4-methylphenyl)sulfinylacetyl]benzonitrile?
4-[2-(4-methylphenyl)sulfinylacetyl]benzonitrile has a molecular weight of 283.35 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylphenyl)sulfinylacetyl]benzonitrile is sourced from PubChem (CID 14380227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).