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

C10H13NO4S — CID 170820335

IUPAC4-amino-3-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
SMILESNc1ccc(C(=O)O)cc1C(O)C(O)CS
InChIInChI=1S/C10H13NO4S/c11-7-2-1-5(10(14)15)3-6(7)9(13)8(12)4-16/h1-3,8-9,12-13,16H,4,11H2,(H,14,15)
InChIKeyCTFNDKQOBILWKP-UHFFFAOYSA-N
MW243.28 g/mol
LogP0.29
Rot. Bonds4

About 4-amino-3-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid

4-amino-3-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid (PubChem CID 170820335) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 4-amino-3-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid.

Molecular Properties

Compound Name4-amino-3-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
PubChem CID170820335
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name4-amino-3-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
SMILESNc1ccc(C(=O)O)cc1C(O)C(O)CS
InChIInChI=1S/C10H13NO4S/c11-7-2-1-5(10(14)15)3-6(7)9(13)8(12)4-16/h1-3,8-9,12-13,16H,4,11H2,(H,14,15)
InChIKeyCTFNDKQOBILWKP-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'}

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Related Compounds

2-amino-6-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
CID 170820348
3-(3-amino-1,2-dihydroxypropyl)-4-chlorobenzoic acid
CID 170828286
3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881718
3-amino-4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171899635
4-amino-3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]benzoic acid
CID 171888884
3-(3-amino-1,2-dihydroxypropyl)-4-hydroxybenzoic acid
CID 170828381
3-amino-4-(4-bromo-1,2-dihydroxybutyl)benzoic acid
CID 171892470
6-chloro-5-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-3-carboxylic acid
CID 170820309
3-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoic acid
CID 171881520
5-(1,2-dihydroxy-3-sulfanylpropyl)benzene-1,3-dicarboxylic acid
CID 170820725
1-[3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methylphenyl]ethanone
CID 170820216
2-amino-4-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
CID 170820344

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid?
The IUPAC name of 4-amino-3-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid (CID 170820335) is 4-amino-3-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid.
What is the SMILES notation for 4-amino-3-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid?
The canonical SMILES for 4-amino-3-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid is Nc1ccc(C(=O)O)cc1C(O)C(O)CS.
What is the InChIKey of 4-amino-3-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid?
The InChIKey is CTFNDKQOBILWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c11-7-2-1-5(10(14)15)3-6(7)9(13)8(12)4-16/h1-3,8-9,12-13,16H,4,11H2,(H,14,15).
What are the key properties of 4-amino-3-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid?
4-amino-3-(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 4-amino-3-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid is sourced from PubChem (CID 170820335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).