2-sulfanylbenzoic acid

C7H6O2S — CID 5443

IUPAC2-sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1S
InChIInChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)
InChIKeyNBOMNTLFRHMDEZ-UHFFFAOYSA-N
MW154.19 g/mol
LogP1.67
Rot. Bonds1

About 2-sulfanylbenzoic acid

2-sulfanylbenzoic acid (PubChem CID 5443) has the molecular formula C7H6O2S and a molecular weight of 154.19 g/mol. Its IUPAC name is 2-sulfanylbenzoic acid.

Molecular Properties

Compound Name2-sulfanylbenzoic acid
PubChem CID5443
Molecular FormulaC7H6O2S
Molecular Weight154.19 g/mol
Exact Mass154.01
IUPAC Name2-sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1S
InChIInChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)
InChIKeyNBOMNTLFRHMDEZ-UHFFFAOYSA-N
XLogP1.67
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.19
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyethyldisulfanyl)ethanol;2-sulfanylbenzoic acid
CID 159877854
2-sulfanylbenzoic acid;tetrabutylazanium
CID 174440001
hydron;phthalic acid
CID 67386665
CID 66717184
CID 66717184
phthalic acid;hydrobromide
CID 71236392
benzenethiol;2-sulfanylbenzenecarbothioic S-acid
CID 87477065
2-sulfanylbenzoyl chloride;hydrochloride
CID 162321706
magnesium;hydride;phthalic acid
CID 173000994
magnesium;phthalic acid;dichloride
CID 22501626
hydride;phthalic acid;rubidium(1+)
CID 173256629
azane;phthalic acid;hydrochloride
CID 175440203
formaldehyde;phthalic acid
CID 174659618

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylbenzoic acid?
The IUPAC name of 2-sulfanylbenzoic acid (CID 5443) is 2-sulfanylbenzoic acid.
What is the SMILES notation for 2-sulfanylbenzoic acid?
The canonical SMILES for 2-sulfanylbenzoic acid is O=C(O)c1ccccc1S.
What is the InChIKey of 2-sulfanylbenzoic acid?
The InChIKey is NBOMNTLFRHMDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9).
What are the key properties of 2-sulfanylbenzoic acid?
2-sulfanylbenzoic acid has a molecular weight of 154.19 g/mol, XLogP of 1.67, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylbenzoic acid is sourced from PubChem (CID 5443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).