3-amino-2-sulfanylbenzoic acid

C7H7NO2S — CID 10909971

IUPAC3-amino-2-sulfanylbenzoic acid
SMILESNc1cccc(C(=O)O)c1S
InChIInChI=1S/C7H7NO2S/c8-5-3-1-2-4(6(5)11)7(9)10/h1-3,11H,8H2,(H,9,10)
InChIKeyOBQCWOHPSPQUDZ-UHFFFAOYSA-N
MW169.21 g/mol
LogP1.26
Rot. Bonds1

About 3-amino-2-sulfanylbenzoic acid

3-amino-2-sulfanylbenzoic acid (PubChem CID 10909971) has the molecular formula C7H7NO2S and a molecular weight of 169.21 g/mol. Its IUPAC name is 3-amino-2-sulfanylbenzoic acid.

Molecular Properties

Compound Name3-amino-2-sulfanylbenzoic acid
PubChem CID10909971
Molecular FormulaC7H7NO2S
Molecular Weight169.21 g/mol
Exact Mass169.02
IUPAC Name3-amino-2-sulfanylbenzoic acid
SMILESNc1cccc(C(=O)O)c1S
InChIInChI=1S/C7H7NO2S/c8-5-3-1-2-4(6(5)11)7(9)10/h1-3,11H,8H2,(H,9,10)
InChIKeyOBQCWOHPSPQUDZ-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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Related Compounds

3-Aminobenzoic Acid
CID 7419
3,5-Diaminobenzoic acid
CID 12062
3-Amino-4-methylbenzoic acid
CID 75568
3-Aminobenzoic acid, monosodium salt
CID 23662344
3-Amino-4-[(2-carboxyphenyl)thio]benzoic acid
CID 3534238
3-Benzenesulfonamidobenzoic acid
CID 792201
3-Aminobenzoate
CID 3014145
3-(Methylsulphonylamino)benzoic acid
CID 225772
3-Azidobenzoic Acid
CID 11073743
4-Amino-3-mercaptobenzoic acid
CID 598058
3-Aminobenzoic acid hydrochloride
CID 3084218
3-Amino-5-fluorobenzoic acid
CID 17915148

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-sulfanylbenzoic acid?
The IUPAC name of 3-amino-2-sulfanylbenzoic acid (CID 10909971) is 3-amino-2-sulfanylbenzoic acid.
What is the SMILES notation for 3-amino-2-sulfanylbenzoic acid?
The canonical SMILES for 3-amino-2-sulfanylbenzoic acid is Nc1cccc(C(=O)O)c1S.
What is the InChIKey of 3-amino-2-sulfanylbenzoic acid?
The InChIKey is OBQCWOHPSPQUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2S/c8-5-3-1-2-4(6(5)11)7(9)10/h1-3,11H,8H2,(H,9,10).
What are the key properties of 3-amino-2-sulfanylbenzoic acid?
3-amino-2-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 3-amino-2-sulfanylbenzoic acid is sourced from PubChem (CID 10909971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).