2-amino-3-methyl-4-sulfanylbenzoic acid

C8H9NO2S — CID 174249860

IUPAC2-amino-3-methyl-4-sulfanylbenzoic acid
SMILESCc1c(S)ccc(C(=O)O)c1N
InChIInChI=1S/C8H9NO2S/c1-4-6(12)3-2-5(7(4)9)8(10)11/h2-3,12H,9H2,1H3,(H,10,11)
InChIKeyDEDCOZBNJKTMMI-UHFFFAOYSA-N
MW183.23 g/mol
LogP1.56
Rot. Bonds1

About 2-amino-3-methyl-4-sulfanylbenzoic acid

2-amino-3-methyl-4-sulfanylbenzoic acid (PubChem CID 174249860) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is 2-amino-3-methyl-4-sulfanylbenzoic acid.

Molecular Properties

Compound Name2-amino-3-methyl-4-sulfanylbenzoic acid
PubChem CID174249860
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Name2-amino-3-methyl-4-sulfanylbenzoic acid
SMILESCc1c(S)ccc(C(=O)O)c1N
InChIInChI=1S/C8H9NO2S/c1-4-6(12)3-2-5(7(4)9)8(10)11/h2-3,12H,9H2,1H3,(H,10,11)
InChIKeyDEDCOZBNJKTMMI-UHFFFAOYSA-N
XLogP1.56
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 51.56
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

2-amino-3,4,5-trimethylbenzoic acid
CID 22633906
2,3-dimethylterephthalic acid
CID 158313107
3-amino-2-methyl-4-(oxocarbamoyl)benzoic acid
CID 89028194
2-amino-3-carboxy-6-methylphenolate
CID 54691710
4-amino-3-(hydroxymethyl)-2-methylbenzoic acid
CID 70595646
2-amino-3-methoxyterephthalic acid
CID 132516468
2-amino-3-methylbenzoic acid;azane
CID 69400013
8-amino-2-methylquinoline-7-carboxylic acid
CID 62953271
2-aminobenzene-1,3-dicarboxylic acid;cobalt
CID 174944347
3-amino-2-methylpyridine-4-carboxylic acid
CID 14447106
2,3-diamino-4-chlorobenzoic acid
CID 10655174
3-amino-2-methyl-4-propanimidoylbenzoic acid
CID 129029068

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-4-sulfanylbenzoic acid?
The IUPAC name of 2-amino-3-methyl-4-sulfanylbenzoic acid (CID 174249860) is 2-amino-3-methyl-4-sulfanylbenzoic acid.
What is the SMILES notation for 2-amino-3-methyl-4-sulfanylbenzoic acid?
The canonical SMILES for 2-amino-3-methyl-4-sulfanylbenzoic acid is Cc1c(S)ccc(C(=O)O)c1N.
What is the InChIKey of 2-amino-3-methyl-4-sulfanylbenzoic acid?
The InChIKey is DEDCOZBNJKTMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S/c1-4-6(12)3-2-5(7(4)9)8(10)11/h2-3,12H,9H2,1H3,(H,10,11).
What are the key properties of 2-amino-3-methyl-4-sulfanylbenzoic acid?
2-amino-3-methyl-4-sulfanylbenzoic acid has a molecular weight of 183.23 g/mol, XLogP of 1.56, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-4-sulfanylbenzoic acid is sourced from PubChem (CID 174249860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).