4-amino-3-sulfanylbenzoic acid

C7H7NO2S — CID 598058

IUPAC4-amino-3-sulfanylbenzoic acid
SMILESNc1ccc(C(=O)O)cc1S
InChIInChI=1S/C7H7NO2S/c8-5-2-1-4(7(9)10)3-6(5)11/h1-3,11H,8H2,(H,9,10)
InChIKeyMHIJDDIBBUUVMD-UHFFFAOYSA-N
MW169.21 g/mol
LogP1.26
Rot. Bonds1

About 4-amino-3-sulfanylbenzoic acid

4-amino-3-sulfanylbenzoic acid (PubChem CID 598058) has the molecular formula C7H7NO2S and a molecular weight of 169.21 g/mol. Its IUPAC name is 4-amino-3-sulfanylbenzoic acid.

Molecular Properties

Compound Name4-amino-3-sulfanylbenzoic acid
PubChem CID598058
Molecular FormulaC7H7NO2S
Molecular Weight169.21 g/mol
Exact Mass169.02
IUPAC Name4-amino-3-sulfanylbenzoic acid
SMILESNc1ccc(C(=O)O)cc1S
InChIInChI=1S/C7H7NO2S/c8-5-2-1-4(7(9)10)3-6(5)11/h1-3,11H,8H2,(H,9,10)
InChIKeyMHIJDDIBBUUVMD-UHFFFAOYSA-N
XLogP1.26
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.21
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-sulfanylbenzoic acid?
The IUPAC name of 4-amino-3-sulfanylbenzoic acid (CID 598058) is 4-amino-3-sulfanylbenzoic acid.
What is the SMILES notation for 4-amino-3-sulfanylbenzoic acid?
The canonical SMILES for 4-amino-3-sulfanylbenzoic acid is Nc1ccc(C(=O)O)cc1S.
What is the InChIKey of 4-amino-3-sulfanylbenzoic acid?
The InChIKey is MHIJDDIBBUUVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2S/c8-5-2-1-4(7(9)10)3-6(5)11/h1-3,11H,8H2,(H,9,10).
What are the key properties of 4-amino-3-sulfanylbenzoic acid?
4-amino-3-sulfanylbenzoic acid has a molecular weight of 169.21 g/mol, XLogP of 1.26, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-sulfanylbenzoic acid is sourced from PubChem (CID 598058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).