1H-indole-2-thiol

• ChemBase ID: 125273
• Molecular Formular: C8H7NS
• Molecular Mass: 149.21288
• Monoisotopic Mass: 149.02992023
• SMILES: Sc1cc2ccccc2[nH]1
• Canonical SMILES: Sc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C8H7NS/c10-8-5-6-3-1-2-4-7(6)9-8/h1-5,9-10H
• InChIKey: FVRYCPZDHKLBNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indole-2-thiol
• IUPAC Traditional name: 2-mercaptoindole
• Synonyms: 2-Mercaptoindole; 1H-indole-2-thiol

Database IDs

• CAS Number: 53497-58-8
• MDL Number: MFCD00129941
• PubChem SID: 162219623
• PubChem CID: 14053212
• Chemspider ID: 11341121
• Wikipedia Title: 2-Mercaptoindole

CALCULATED PROPERTIES

• Acid pKa: 6.807179
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.234409
• LogD (pH = 7.4): 1.6223804
• Log P: 2.254506
• Molar Refractivity: 44.4076 cm^3
• Polarizability: 18.664036 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 1.487

Product Information

• Purity: 95%