5-cyano-2-[methyl(sulfanyl)amino]benzoic acid

C9H8N2O2S — CID 142166276

IUPAC5-cyano-2-[methyl(sulfanyl)amino]benzoic acid
SMILESCN(S)c1ccc(C#N)cc1C(=O)O
InChIInChI=1S/C9H8N2O2S/c1-11(14)8-3-2-6(5-10)4-7(8)9(12)13/h2-4,14H,1H3,(H,12,13)
InChIKeyQAHCOSBSPSQEHH-UHFFFAOYSA-N
MW208.24 g/mol
LogP1.54
Rot. Bonds2

About 5-cyano-2-[methyl(sulfanyl)amino]benzoic acid

5-cyano-2-[methyl(sulfanyl)amino]benzoic acid (PubChem CID 142166276) has the molecular formula C9H8N2O2S and a molecular weight of 208.24 g/mol. Its IUPAC name is 5-cyano-2-[methyl(sulfanyl)amino]benzoic acid.

Molecular Properties

Compound Name5-cyano-2-[methyl(sulfanyl)amino]benzoic acid
PubChem CID142166276
Molecular FormulaC9H8N2O2S
Molecular Weight208.24 g/mol
Exact Mass208.03
IUPAC Name5-cyano-2-[methyl(sulfanyl)amino]benzoic acid
SMILESCN(S)c1ccc(C#N)cc1C(=O)O
InChIInChI=1S/C9H8N2O2S/c1-11(14)8-3-2-6(5-10)4-7(8)9(12)13/h2-4,14H,1H3,(H,12,13)
InChIKeyQAHCOSBSPSQEHH-UHFFFAOYSA-N
XLogP1.54
TPSA64.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-cyano-2-formylbenzoic acid
CID 130827836
2-[(1R)-1-aminoethyl]-5-cyanobenzoic acid
CID 131081776
4-cyano-2-iodobenzoic acid
CID 53404296
4-cyano-2-(methylamino)benzoic acid
CID 130869011
5-cyano-2-ethoxybenzoic acid
CID 51712745
5-cyano-2-propan-2-ylbenzenecarbothioic S-acid
CID 141177242
2-(2-carboxyethyl)-5-cyanobenzoic acid
CID 91883361
2-(5-cyano-2-methylphenyl)-2-oxoacetic acid
CID 83391466
5-cyano-2-cyclobutylbenzoic acid
CID 118469335
2-(4-cyano-2-methyl-N-propan-2-ylanilino)acetic acid
CID 54937911
1-(4-cyano-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 104847958
4-(4-cyanophenyl)sulfanylphthalic acid
CID 91878236

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-[methyl(sulfanyl)amino]benzoic acid?
The IUPAC name of 5-cyano-2-[methyl(sulfanyl)amino]benzoic acid (CID 142166276) is 5-cyano-2-[methyl(sulfanyl)amino]benzoic acid.
What is the SMILES notation for 5-cyano-2-[methyl(sulfanyl)amino]benzoic acid?
The canonical SMILES for 5-cyano-2-[methyl(sulfanyl)amino]benzoic acid is CN(S)c1ccc(C#N)cc1C(=O)O.
What is the InChIKey of 5-cyano-2-[methyl(sulfanyl)amino]benzoic acid?
The InChIKey is QAHCOSBSPSQEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S/c1-11(14)8-3-2-6(5-10)4-7(8)9(12)13/h2-4,14H,1H3,(H,12,13).
What are the key properties of 5-cyano-2-[methyl(sulfanyl)amino]benzoic acid?
5-cyano-2-[methyl(sulfanyl)amino]benzoic acid has a molecular weight of 208.24 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-[methyl(sulfanyl)amino]benzoic acid is sourced from PubChem (CID 142166276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).