3-methyl-2-(4-methylsulfanylbenzoyl)butanenitrile

C13H15NOS — CID 79214595

IUPAC3-methyl-2-(4-methylsulfanylbenzoyl)butanenitrile
SMILESCSc1ccc(C(=O)C(C#N)C(C)C)cc1
InChIInChI=1S/C13H15NOS/c1-9(2)12(8-14)13(15)10-4-6-11(16-3)7-5-10/h4-7,9,12H,1-3H3
InChIKeyRQLKVMXNAMKWSF-UHFFFAOYSA-N
MW233.34 g/mol
LogP3.39
Rot. Bonds4

About 3-methyl-2-(4-methylsulfanylbenzoyl)butanenitrile

3-methyl-2-(4-methylsulfanylbenzoyl)butanenitrile (PubChem CID 79214595) has the molecular formula C13H15NOS and a molecular weight of 233.34 g/mol. Its IUPAC name is 3-methyl-2-(4-methylsulfanylbenzoyl)butanenitrile.

Molecular Properties

Compound Name3-methyl-2-(4-methylsulfanylbenzoyl)butanenitrile
PubChem CID79214595
Molecular FormulaC13H15NOS
Molecular Weight233.34 g/mol
Exact Mass233.09
IUPAC Name3-methyl-2-(4-methylsulfanylbenzoyl)butanenitrile
SMILESCSc1ccc(C(=O)C(C#N)C(C)C)cc1
InChIInChI=1S/C13H15NOS/c1-9(2)12(8-14)13(15)10-4-6-11(16-3)7-5-10/h4-7,9,12H,1-3H3
InChIKeyRQLKVMXNAMKWSF-UHFFFAOYSA-N
XLogP3.39
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-methyl-2-(4-methylsulfanylbenzoyl)butanenitrile 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

2-(4-ethoxybenzoyl)-3-methylbutanenitrile
CID 61311634
2-(3-bromo-4-chlorobenzoyl)-3-methylbutanenitrile
CID 107988493
3-(4-methylsulfanylphenyl)-3-oxopropanenitrile
CID 79214701
2-ethyl-1-(4-methylsulfanylphenyl)butan-1-one
CID 82165003
2-(2,6-difluorobenzoyl)-3-methylbutanenitrile
CID 61311256
3-methyl-2-(4-methyl-3-nitrobenzoyl)butanenitrile
CID 61311443
1-(4-chlorophenyl)-2-(4-methylsulfanylphenyl)propan-1-one
CID 58872857
2-bromo-1-(4-methylsulfanylphenyl)butan-1-one
CID 54032357
3-(4-bromophenyl)-2-methyl-3-oxopropanenitrile
CID 11264891
2-(2,6-dichlorobenzoyl)-3-methylbutanenitrile
CID 61314177
3-methyl-2-(5-methylthiophene-2-carbonyl)butanenitrile
CID 61312400
butan-2-yl 4-methylsulfanylbenzoate
CID 91724987

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4-methylsulfanylbenzoyl)butanenitrile?
The IUPAC name of 3-methyl-2-(4-methylsulfanylbenzoyl)butanenitrile (CID 79214595) is 3-methyl-2-(4-methylsulfanylbenzoyl)butanenitrile.
What is the SMILES notation for 3-methyl-2-(4-methylsulfanylbenzoyl)butanenitrile?
The canonical SMILES for 3-methyl-2-(4-methylsulfanylbenzoyl)butanenitrile is CSc1ccc(C(=O)C(C#N)C(C)C)cc1.
What is the InChIKey of 3-methyl-2-(4-methylsulfanylbenzoyl)butanenitrile?
The InChIKey is RQLKVMXNAMKWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS/c1-9(2)12(8-14)13(15)10-4-6-11(16-3)7-5-10/h4-7,9,12H,1-3H3.
What are the key properties of 3-methyl-2-(4-methylsulfanylbenzoyl)butanenitrile?
3-methyl-2-(4-methylsulfanylbenzoyl)butanenitrile has a molecular weight of 233.34 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4-methylsulfanylbenzoyl)butanenitrile is sourced from PubChem (CID 79214595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).