2-amino-3-(2-methylpropylsulfanyl)benzoic acid

C11H15NO2S — CID 115547492

IUPAC2-amino-3-(2-methylpropylsulfanyl)benzoic acid
SMILESCC(C)CSc1cccc(C(=O)O)c1N
InChIInChI=1S/C11H15NO2S/c1-7(2)6-15-9-5-3-4-8(10(9)12)11(13)14/h3-5,7H,6,12H2,1-2H3,(H,13,14)
InChIKeyCKIAOEUMBSXZGT-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.72
Rot. Bonds4

About 2-amino-3-(2-methylpropylsulfanyl)benzoic acid

2-amino-3-(2-methylpropylsulfanyl)benzoic acid (PubChem CID 115547492) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 2-amino-3-(2-methylpropylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-amino-3-(2-methylpropylsulfanyl)benzoic acid
PubChem CID115547492
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name2-amino-3-(2-methylpropylsulfanyl)benzoic acid
SMILESCC(C)CSc1cccc(C(=O)O)c1N
InChIInChI=1S/C11H15NO2S/c1-7(2)6-15-9-5-3-4-8(10(9)12)11(13)14/h3-5,7H,6,12H2,1-2H3,(H,13,14)
InChIKeyCKIAOEUMBSXZGT-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-amino-3-(2-methylpropylsulfanyl)benzoic 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-(2-methylpropylsulfanyl)benzoic acid
CID 4051770
2-amino-3-(4-hydroxybutan-2-ylsulfanyl)benzoic acid
CID 115547675
5-amino-2-(2-methylpropylsulfanyl)benzoic acid
CID 60987987
2-amino-3-[(3-methylphenyl)methylsulfanyl]benzoic acid
CID 115547600
2-amino-3-phenylsulfanylbenzoic acid
CID 115547407
2-(3-amino-2-methyl-3-oxopropyl)sulfanylbenzoic acid
CID 43311833
methyl 2-amino-3-(2-methylbutylsulfanyl)benzoate
CID 107752994
2-aminobenzene-1,3-dicarboxylic acid;cobalt
CID 174944347
2-amino-3-(pentan-2-ylamino)benzoic acid
CID 115544247
2-amino-3-[(3R)-3-aminobutanoyl]benzoic acid
CID 23405622
2-amino-3-[1-(dimethylamino)propan-2-ylamino]benzoic acid
CID 82950414
ethyl 2-amino-3-(2-cyanopropylsulfanyl)benzoate
CID 63831939

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-methylpropylsulfanyl)benzoic acid?
The IUPAC name of 2-amino-3-(2-methylpropylsulfanyl)benzoic acid (CID 115547492) is 2-amino-3-(2-methylpropylsulfanyl)benzoic acid.
What is the SMILES notation for 2-amino-3-(2-methylpropylsulfanyl)benzoic acid?
The canonical SMILES for 2-amino-3-(2-methylpropylsulfanyl)benzoic acid is CC(C)CSc1cccc(C(=O)O)c1N.
What is the InChIKey of 2-amino-3-(2-methylpropylsulfanyl)benzoic acid?
The InChIKey is CKIAOEUMBSXZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-7(2)6-15-9-5-3-4-8(10(9)12)11(13)14/h3-5,7H,6,12H2,1-2H3,(H,13,14).
What are the key properties of 2-amino-3-(2-methylpropylsulfanyl)benzoic acid?
2-amino-3-(2-methylpropylsulfanyl)benzoic acid has a molecular weight of 225.31 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-methylpropylsulfanyl)benzoic acid is sourced from PubChem (CID 115547492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).