1H-indole-3-thiol

• ChemBase ID: 40673
• Molecular Formular: C8H7NS
• Molecular Mass: 149.21288
• Monoisotopic Mass: 149.02992023
• SMILES: [nH]1cc(c2c1cccc2)S
• Canonical SMILES: Sc1c[nH]c2c1cccc2
• InChI: InChI=1S/C8H7NS/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H
• InChIKey: LYFRUBQVZGVXPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indole-3-thiol
• IUPAC Traditional name: 1H-indole-3-thiol
• Synonyms: 1H-Indol-3-ylhydrosulphide; 1H-Indole-3-thiol; 3-Thio-1H-indole; 3-Indoylthiol; 3-Sulfanylindole; 3-Mercaptoindole; 1H-Indol-3-ylhydrosulfide

Database IDs

• CAS Number: 480-94-4
• MDL Number: MFCD00152110
• PubChem SID: 162045436
• PubChem CID: 10200

CALCULATED PROPERTIES

• Acid pKa: 6.6595354
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.1372585
• LogD (pH = 7.4): 1.4336239
• Log P: 2.165215
• Molar Refractivity: 45.1543 cm^3
• Polarizability: 18.665648 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Crystalline Solid
• Melting Point: 97 - 100 °C; 97-100°C; 99-100°C

Safety Information

• Storage Condition: -20°C Freezer; Store under N2
• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%

REFERENCES

• Harris, R.L.N.: Tetrahedron Letters, 51, 4465 (1969)