2-(1H-indol-3-ylsulfanyl)acetonitrile

• ChemBase ID: 171625
• Molecular Formular: C10H8N2S
• Molecular Mass: 188.24892
• Monoisotopic Mass: 188.04081927
• SMILES: c1ccc2c(c1)c(c[nH]2)SCC#N
• Canonical SMILES: N#CCSc1c[nH]c2c1cccc2
• InChI: InChI=1S/C10H8N2S/c11-5-6-13-10-7-12-9-4-2-1-3-8(9)10/h1-4,7,12H,6H2
• InChIKey: NYJACYLXVJMNOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-3-ylsulfanyl)acetonitrile
• IUPAC Traditional name: 2-(1H-indol-3-ylsulfanyl)acetonitrile
• Synonyms: 2-(1H-Indol-3-ylthio)acetonitrile; (Indol-3-ylthio)acetonitrile

Database IDs

• CAS Number: 61021-51-0
• PubChem SID: 164227535
• PubChem CID: 4613630

CALCULATED PROPERTIES

• Acid pKa: 15.471057
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9248233
• LogD (pH = 7.4): 1.9248233
• Log P: 1.9248233
• Molar Refractivity: 55.1149 cm^3
• Polarizability: 22.145773 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White Waxy Crystals
• Melting Point: 52-54.5°C

REFERENCES

• Zelesko, M.J., et al.: J. Med. Chem., 26, 230 (1983)