2-amino-6-chloro-3-propan-2-ylsulfanylbenzoic acid

C10H12ClNO2S — CID 63327700

IUPAC2-amino-6-chloro-3-propan-2-ylsulfanylbenzoic acid
SMILESCC(C)Sc1ccc(Cl)c(C(=O)O)c1N
InChIInChI=1S/C10H12ClNO2S/c1-5(2)15-7-4-3-6(11)8(9(7)12)10(13)14/h3-5H,12H2,1-2H3,(H,13,14)
InChIKeyJOJRGSHMLAZHMY-UHFFFAOYSA-N
MW245.73 g/mol
LogP3.12
Rot. Bonds3

About 2-amino-6-chloro-3-propan-2-ylsulfanylbenzoic acid

2-amino-6-chloro-3-propan-2-ylsulfanylbenzoic acid (PubChem CID 63327700) has the molecular formula C10H12ClNO2S and a molecular weight of 245.73 g/mol. Its IUPAC name is 2-amino-6-chloro-3-propan-2-ylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-amino-6-chloro-3-propan-2-ylsulfanylbenzoic acid
PubChem CID63327700
Molecular FormulaC10H12ClNO2S
Molecular Weight245.73 g/mol
Exact Mass245.03
IUPAC Name2-amino-6-chloro-3-propan-2-ylsulfanylbenzoic acid
SMILESCC(C)Sc1ccc(Cl)c(C(=O)O)c1N
InChIInChI=1S/C10H12ClNO2S/c1-5(2)15-7-4-3-6(11)8(9(7)12)10(13)14/h3-5H,12H2,1-2H3,(H,13,14)
InChIKeyJOJRGSHMLAZHMY-UHFFFAOYSA-N
XLogP3.12
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.73
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-amino-6-chloro-3-propan-2-ylsulfanylbenzoic 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-amino-6-chloro-3-hydroxybenzoic acid
CID 71381631
2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-oxoacetic acid
CID 117400649
2-amino-3-fluoro-6-(3-methylbutan-2-ylsulfanyl)benzoic acid
CID 107747280
3,6-dichloro-2-hydroxybenzoic acid
CID 162211371
2,3-diamino-6-methylsulfanylbenzoic acid
CID 133059678
acetic acid;2-amino-6-chlorobenzoic acid
CID 175066849
3,6-dichloro-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid
CID 107049509
2-amino-6-(3,4-dichlorophenyl)sulfanyl-3-fluorobenzoic acid
CID 83207330
2-[(2R)-2-aminopropyl]-6-chlorobenzoic acid
CID 131123294
1-(5-chloro-2-propan-2-ylsulfanylphenyl)ethanone
CID 82264831
6-chloro-2-(difluoromethyl)-3-methylbenzoic acid
CID 155821945
CID 11251659
CID 11251659

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-3-propan-2-ylsulfanylbenzoic acid?
The IUPAC name of 2-amino-6-chloro-3-propan-2-ylsulfanylbenzoic acid (CID 63327700) is 2-amino-6-chloro-3-propan-2-ylsulfanylbenzoic acid.
What is the SMILES notation for 2-amino-6-chloro-3-propan-2-ylsulfanylbenzoic acid?
The canonical SMILES for 2-amino-6-chloro-3-propan-2-ylsulfanylbenzoic acid is CC(C)Sc1ccc(Cl)c(C(=O)O)c1N.
What is the InChIKey of 2-amino-6-chloro-3-propan-2-ylsulfanylbenzoic acid?
The InChIKey is JOJRGSHMLAZHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2S/c1-5(2)15-7-4-3-6(11)8(9(7)12)10(13)14/h3-5H,12H2,1-2H3,(H,13,14).
What are the key properties of 2-amino-6-chloro-3-propan-2-ylsulfanylbenzoic acid?
2-amino-6-chloro-3-propan-2-ylsulfanylbenzoic acid has a molecular weight of 245.73 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-chloro-3-propan-2-ylsulfanylbenzoic acid is sourced from PubChem (CID 63327700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).