5-hydroxy-2-sulfanylbenzoic acid

C7H6O3S — CID 22056787

IUPAC5-hydroxy-2-sulfanylbenzoic acid
SMILESO=C(O)c1cc(O)ccc1S
InChIInChI=1S/C7H6O3S/c8-4-1-2-6(11)5(3-4)7(9)10/h1-3,8,11H,(H,9,10)
InChIKeyWBVFXACBHTVZGN-UHFFFAOYSA-N
MW170.19 g/mol
LogP1.38
Rot. Bonds1

About 5-hydroxy-2-sulfanylbenzoic acid

5-hydroxy-2-sulfanylbenzoic acid (PubChem CID 22056787) has the molecular formula C7H6O3S and a molecular weight of 170.19 g/mol. Its IUPAC name is 5-hydroxy-2-sulfanylbenzoic acid.

Molecular Properties

Compound Name5-hydroxy-2-sulfanylbenzoic acid
PubChem CID22056787
Molecular FormulaC7H6O3S
Molecular Weight170.19 g/mol
Exact Mass170.00
IUPAC Name5-hydroxy-2-sulfanylbenzoic acid
SMILESO=C(O)c1cc(O)ccc1S
InChIInChI=1S/C7H6O3S/c8-4-1-2-6(11)5(3-4)7(9)10/h1-3,8,11H,(H,9,10)
InChIKeyWBVFXACBHTVZGN-UHFFFAOYSA-N
XLogP1.38
TPSA57.53 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxyphthalic acid;hydrate
CID 171991193
2,5-dihydroxybenzoic acid;dihydrate
CID 140769659
2,5-dihydroxybenzoic acid;methanol
CID 174970806
strontium;2,5-dihydroxybenzoic acid;hydride
CID 173389066
2,4-dihydroxybenzoic acid
CID 1491
azanium 2-carboxy-4-hydroxyphenolate
CID 54715378
2-hydroperoxy-5-hydroxybenzoic acid
CID 19099205
5-hydroxy-2-iodosylbenzoic acid
CID 23357998
3,7-dihydroxynaphthalene-1-carboxylic acid
CID 23130130
2-sulfanylbenzoic acid
CID 5443
2-carboxy-4-hydroxybenzenediazonium
CID 86186589
2-[10-(2-carboxy-5-hydroxyphenyl)decyl]-4-hydroxybenzoic acid
CID 70479873

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-sulfanylbenzoic acid?
The IUPAC name of 5-hydroxy-2-sulfanylbenzoic acid (CID 22056787) is 5-hydroxy-2-sulfanylbenzoic acid.
What is the SMILES notation for 5-hydroxy-2-sulfanylbenzoic acid?
The canonical SMILES for 5-hydroxy-2-sulfanylbenzoic acid is O=C(O)c1cc(O)ccc1S.
What is the InChIKey of 5-hydroxy-2-sulfanylbenzoic acid?
The InChIKey is WBVFXACBHTVZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O3S/c8-4-1-2-6(11)5(3-4)7(9)10/h1-3,8,11H,(H,9,10).
What are the key properties of 5-hydroxy-2-sulfanylbenzoic acid?
5-hydroxy-2-sulfanylbenzoic acid has a molecular weight of 170.19 g/mol, XLogP of 1.38, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-sulfanylbenzoic acid is sourced from PubChem (CID 22056787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).