4-(2-methylsulfanylanilino)-4-oxobutanoic acid

C11H13NO3S — CID 6465946

IUPAC4-(2-methylsulfanylanilino)-4-oxobutanoic acid
SMILESCSc1ccccc1NC(=O)CCC(=O)O
InChIInChI=1S/C11H13NO3S/c1-16-9-5-3-2-4-8(9)12-10(13)6-7-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyVKNIHGOGNLOYHH-UHFFFAOYSA-N
MW239.30 g/mol
LogP2.21
Rot. Bonds5

About 4-(2-methylsulfanylanilino)-4-oxobutanoic acid

4-(2-methylsulfanylanilino)-4-oxobutanoic acid (PubChem CID 6465946) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 4-(2-methylsulfanylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-methylsulfanylanilino)-4-oxobutanoic acid
PubChem CID6465946
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name4-(2-methylsulfanylanilino)-4-oxobutanoic acid
SMILESCSc1ccccc1NC(=O)CCC(=O)O
InChIInChI=1S/C11H13NO3S/c1-16-9-5-3-2-4-8(9)12-10(13)6-7-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyVKNIHGOGNLOYHH-UHFFFAOYSA-N
XLogP2.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(2-methylsulfanylanilino)-4-oxobutanoic acid 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-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetic acid
CID 234937
Succinanilic acid
CID 7598
2-Methyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
CID 2728636
Ethyl 2-(3-oxo-3,4-dihydro-2h-1,4-benzothiazin-2-yl)acetate
CID 2778792
methyl 2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)propanoate
CID 342284
Methyl (3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetate
CID 651862
2-[(2-Anilino-2-oxoethyl)thio]butanedioic acid
CID 4969701
2-(4-acetamidophenyl)sulfanylacetic Acid
CID 3761687
4-[3-(Methylsulfanyl)anilino]-4-oxobutanoic acid
CID 696812
S-[2-(2-methylpropanoylamino)phenyl] 2-methylpropanethioate
CID 53374865
(4-Oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl)acetic acid
CID 580528
4-(2-Anilino-2-oxoethyl)sulfanylbutanoic acid
CID 1811563

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfanylanilino)-4-oxobutanoic acid?
The IUPAC name of 4-(2-methylsulfanylanilino)-4-oxobutanoic acid (CID 6465946) is 4-(2-methylsulfanylanilino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-methylsulfanylanilino)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-methylsulfanylanilino)-4-oxobutanoic acid is CSc1ccccc1NC(=O)CCC(=O)O.
What is the InChIKey of 4-(2-methylsulfanylanilino)-4-oxobutanoic acid?
The InChIKey is VKNIHGOGNLOYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-16-9-5-3-2-4-8(9)12-10(13)6-7-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 4-(2-methylsulfanylanilino)-4-oxobutanoic acid?
4-(2-methylsulfanylanilino)-4-oxobutanoic acid has a molecular weight of 239.30 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfanylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 6465946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).