2,3-dihydro-1H-indole-2-thione

• ChemBase ID: 54071
• Molecular Formular: C8H7NS
• Molecular Mass: 149.21288
• Monoisotopic Mass: 149.02992023
• SMILES: C1(=S)Cc2c(N1)cccc2
• Canonical SMILES: S=C1Cc2c(N1)cccc2
• InChI: InChI=1S/C8H7NS/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10)
• InChIKey: IGJWTYFTQNHSEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1H-indole-2-thione
• IUPAC Traditional name: 1,3-dihydroindole-2-thione
• Synonyms: 1,3-Dihydro-indole-2-thione

Database IDs

• CAS Number: 496-30-0
• MDL Number: MFCD00129941
• PubChem SID: 162058834
• PubChem CID: 3032310

CALCULATED PROPERTIES

• Acid pKa: 8.514442
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.9615208
• LogD (pH = 7.4): 1.9314301
• Log P: 1.9619198
• Molar Refractivity: 47.5758 cm^3
• Polarizability: 17.887932 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%