2-amino-5-(cyanosulfanyl)benzoic acid

• ChemBase ID: 85523
• Molecular Formular: C8H6N2O2S
• Molecular Mass: 194.21044
• Monoisotopic Mass: 194.01499844
• SMILES: N#CSc1cc(c(cc1)N)C(=O)O
• Canonical SMILES: N#CSc1ccc(c(c1)C(=O)O)N
• InChI: InChI=1S/C8H6N2O2S/c9-4-13-5-1-2-7(10)6(3-5)8(11)12/h1-3H,10H2,(H,11,12)
• InChIKey: HEZLDUMRHQGVKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-(cyanosulfanyl)benzoic acid
• IUPAC Traditional name: 2-amino-5-(cyanosulfanyl)benzoic acid
• Synonyms: 2-amino-5-thiocyanatobenzoic acid

Database IDs

• MDL Number: MFCD00278308
• PubChem SID: 162072639
• PubChem CID: 2795413

CALCULATED PROPERTIES

• Acid pKa: 4.577304
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7369454
• LogD (pH = 7.4): -1.0308288
• Log P: 1.7493025
• Molar Refractivity: 51.88 cm^3
• Polarizability: 18.58718 Å^3
• Polar Surface Area: 87.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true