3-(2-amino-4-methylphenyl)sulfanylbutanoic acid

C11H15NO2S — CID 14264292

IUPAC3-(2-amino-4-methylphenyl)sulfanylbutanoic acid
SMILESCc1ccc(SC(C)CC(=O)O)c(N)c1
InChIInChI=1S/C11H15NO2S/c1-7-3-4-10(9(12)5-7)15-8(2)6-11(13)14/h3-5,8H,6,12H2,1-2H3,(H,13,14)
InChIKeyQTLVIOGRWMXAFY-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.53
Rot. Bonds4

About 3-(2-amino-4-methylphenyl)sulfanylbutanoic acid

3-(2-amino-4-methylphenyl)sulfanylbutanoic acid (PubChem CID 14264292) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 3-(2-amino-4-methylphenyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name3-(2-amino-4-methylphenyl)sulfanylbutanoic acid
PubChem CID14264292
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name3-(2-amino-4-methylphenyl)sulfanylbutanoic acid
SMILESCc1ccc(SC(C)CC(=O)O)c(N)c1
InChIInChI=1S/C11H15NO2S/c1-7-3-4-10(9(12)5-7)15-8(2)6-11(13)14/h3-5,8H,6,12H2,1-2H3,(H,13,14)
InChIKeyQTLVIOGRWMXAFY-UHFFFAOYSA-N
XLogP2.53
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-(2-amino-4-methylphenyl)sulfanylbutanoic 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

4-(2-amino-4-methylphenyl)sulfanyl-3-hydroxybutanoic acid
CID 82778470
3-(4-amino-2-bromophenyl)sulfanylbutanoic acid
CID 82840916
4-(2-amino-4-chlorophenyl)sulfanylpentanoic acid
CID 62213803
3-amino-3-(2,4-dimethylphenyl)sulfanylpropanoic acid
CID 117034735
3-[(4-methyl-2-pyridinyl)sulfanyl]butanoic acid
CID 66113690
2-[2-(1-carboxypropan-2-ylsulfanyl)-5-methylphenyl]sulfanyldodecanoic acid
CID 67824821
2-(2-amino-4-methylphenyl)sulfanyl-N-propan-2-ylacetamide
CID 43302733
3-(4-amino-3-chlorophenyl)sulfanylbutanoic acid
CID 79146704
2-(2-amino-4-methylphenyl)sulfanyl-N-(2-methylbutan-2-yl)propanamide
CID 43302653
2-(2-amino-4-methylphenyl)sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 43302612
3-[(3-amino-2-pyridinyl)sulfanyl]butanoic acid
CID 61319672
3-(2-fluoro-4-sulfamoylphenyl)sulfanylbutanoic acid
CID 66115046

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-methylphenyl)sulfanylbutanoic acid?
The IUPAC name of 3-(2-amino-4-methylphenyl)sulfanylbutanoic acid (CID 14264292) is 3-(2-amino-4-methylphenyl)sulfanylbutanoic acid.
What is the SMILES notation for 3-(2-amino-4-methylphenyl)sulfanylbutanoic acid?
The canonical SMILES for 3-(2-amino-4-methylphenyl)sulfanylbutanoic acid is Cc1ccc(SC(C)CC(=O)O)c(N)c1.
What is the InChIKey of 3-(2-amino-4-methylphenyl)sulfanylbutanoic acid?
The InChIKey is QTLVIOGRWMXAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-7-3-4-10(9(12)5-7)15-8(2)6-11(13)14/h3-5,8H,6,12H2,1-2H3,(H,13,14).
What are the key properties of 3-(2-amino-4-methylphenyl)sulfanylbutanoic acid?
3-(2-amino-4-methylphenyl)sulfanylbutanoic acid has a molecular weight of 225.31 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-methylphenyl)sulfanylbutanoic acid is sourced from PubChem (CID 14264292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).