2,3-diamino-6-methylsulfanylbenzoic acid

C8H10N2O2S — CID 133059678

IUPAC2,3-diamino-6-methylsulfanylbenzoic acid
SMILESCSc1ccc(N)c(N)c1C(=O)O
InChIInChI=1S/C8H10N2O2S/c1-13-5-3-2-4(9)7(10)6(5)8(11)12/h2-3H,9-10H2,1H3,(H,11,12)
InChIKeyFIWSJGHOPNZSHO-UHFFFAOYSA-N
MW198.25 g/mol
LogP1.27
Rot. Bonds2

About 2,3-diamino-6-methylsulfanylbenzoic acid

2,3-diamino-6-methylsulfanylbenzoic acid (PubChem CID 133059678) has the molecular formula C8H10N2O2S and a molecular weight of 198.25 g/mol. Its IUPAC name is 2,3-diamino-6-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name2,3-diamino-6-methylsulfanylbenzoic acid
PubChem CID133059678
Molecular FormulaC8H10N2O2S
Molecular Weight198.25 g/mol
Exact Mass198.05
IUPAC Name2,3-diamino-6-methylsulfanylbenzoic acid
SMILESCSc1ccc(N)c(N)c1C(=O)O
InChIInChI=1S/C8H10N2O2S/c1-13-5-3-2-4(9)7(10)6(5)8(11)12/h2-3H,9-10H2,1H3,(H,11,12)
InChIKeyFIWSJGHOPNZSHO-UHFFFAOYSA-N
XLogP1.27
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-6-methylsulfanylphthalic acid
CID 91881828
2-amino-3-fluoro-6-(3-methylbutan-2-ylsulfanyl)benzoic acid
CID 107747280
1-(3-amino-6-methylsulfanyl-2-nitrophenyl)ethanone
CID 133063236
2-fluoro-4-methylsulfanylpyridine-3-carboxylic acid
CID 74891355
dipotassium;benzene-1,2,3,4-tetramine;3,6-dicarboxybenzene-1,2-diolate
CID 66739034
2-(4,4-dimethylpiperidin-1-yl)-6-methylsulfanylbenzoic acid
CID 113386164
6-amino-2,4-difluoro-3-methylsulfanylbenzoic acid
CID 104721925
5,6-diaminonaphthalene-1,2,3,4-tetracarboxylic acid
CID 137331715
3-amino-6-fluorophthalic acid
CID 142417413
5-methylsulfanyl-1H-benzimidazole-4-carboxylic acid
CID 131053155
2-(4-amino-3-methylsulfanylphenyl)butanoic acid
CID 116998585
2-amino-3-fluoro-6-pentylsulfanylbenzoic acid
CID 107747219

Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-6-methylsulfanylbenzoic acid?
The IUPAC name of 2,3-diamino-6-methylsulfanylbenzoic acid (CID 133059678) is 2,3-diamino-6-methylsulfanylbenzoic acid.
What is the SMILES notation for 2,3-diamino-6-methylsulfanylbenzoic acid?
The canonical SMILES for 2,3-diamino-6-methylsulfanylbenzoic acid is CSc1ccc(N)c(N)c1C(=O)O.
What is the InChIKey of 2,3-diamino-6-methylsulfanylbenzoic acid?
The InChIKey is FIWSJGHOPNZSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2S/c1-13-5-3-2-4(9)7(10)6(5)8(11)12/h2-3H,9-10H2,1H3,(H,11,12).
What are the key properties of 2,3-diamino-6-methylsulfanylbenzoic acid?
2,3-diamino-6-methylsulfanylbenzoic acid has a molecular weight of 198.25 g/mol, XLogP of 1.27, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-6-methylsulfanylbenzoic acid is sourced from PubChem (CID 133059678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).