2-amino-6-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid

C10H13NO4S — CID 170820348

IUPAC2-amino-6-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
SMILESNc1cccc(C(O)C(O)CS)c1C(=O)O
InChIInChI=1S/C10H13NO4S/c11-6-3-1-2-5(8(6)10(14)15)9(13)7(12)4-16/h1-3,7,9,12-13,16H,4,11H2,(H,14,15)
InChIKeyQOXYQRBOMKLCQS-UHFFFAOYSA-N
MW243.28 g/mol
LogP0.29
Rot. Bonds4

About 2-amino-6-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid

2-amino-6-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid (PubChem CID 170820348) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 2-amino-6-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid.

Molecular Properties

Compound Name2-amino-6-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
PubChem CID170820348
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name2-amino-6-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
SMILESNc1cccc(C(O)C(O)CS)c1C(=O)O
InChIInChI=1S/C10H13NO4S/c11-6-3-1-2-5(8(6)10(14)15)9(13)7(12)4-16/h1-3,7,9,12-13,16H,4,11H2,(H,14,15)
InChIKeyQOXYQRBOMKLCQS-UHFFFAOYSA-N
XLogP0.29
TPSA103.78 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 50.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-amino-6-(1,2-dihydroxy-3-sulfanylpropyl)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-(3-acetylsulfanyl-1,2-dihydroxypropyl)-6-aminobenzoic acid
CID 170822406
1-(5-aminonaphthalen-1-yl)-3-sulfanylpropane-1,2-diol
CID 170820650
4-amino-3-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
CID 170820335
2-amino-6-(1-chloroethyl)benzoic acid
CID 19612043
2-amino-4-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
CID 170820344
2-(3-bromo-1,2-dihydroxypropyl)-6-fluorobenzoic acid
CID 171860258
1-(3-hydroxy-2-methylphenyl)-3-sulfanylpropane-1,2-diol
CID 170819508
1-[2-(aminomethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170819603
2-[2-(1,2-dihydroxy-3-sulfanylpropyl)phenoxy]acetic acid
CID 170820478
1-[2,6-di(propan-2-yl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820724
6-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carboxylic acid
CID 170819969
2-amino-6-bromobenzoic acid
CID 10560649

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid?
The IUPAC name of 2-amino-6-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid (CID 170820348) is 2-amino-6-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid.
What is the SMILES notation for 2-amino-6-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid?
The canonical SMILES for 2-amino-6-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid is Nc1cccc(C(O)C(O)CS)c1C(=O)O.
What is the InChIKey of 2-amino-6-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid?
The InChIKey is QOXYQRBOMKLCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c11-6-3-1-2-5(8(6)10(14)15)9(13)7(12)4-16/h1-3,7,9,12-13,16H,4,11H2,(H,14,15).
What are the key properties of 2-amino-6-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid?
2-amino-6-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid has a molecular weight of 243.28 g/mol, XLogP of 0.29, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid is sourced from PubChem (CID 170820348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).