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

• ChemBase ID: 275714
• Molecular Formular: C9H9NS
• Molecular Mass: 163.23946
• Monoisotopic Mass: 163.04557029
• SMILES: N1C(=S)Cc2c1ccc(c2)C
• Canonical SMILES: S=C1Nc2c(C1)cc(cc2)C
• InChI: InChI=1S/C9H9NS/c1-6-2-3-8-7(4-6)5-9(11)10-8/h2-4H,5H2,1H3,(H,10,11)
• InChIKey: YEPDEDLPPLWRPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2,3-dihydro-1H-indole-2-thione
• IUPAC Traditional name: 5-methyl-1,3-dihydroindole-2-thione
• Synonyms: 5-methyl-2,3-dihydro-1H-indole-2-thione

Database IDs

• MDL Number: MFCD09030839
• PubChem SID: 164331624
• PubChem CID: 13776755

CALCULATED PROPERTIES

• Acid pKa: 8.532102
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.4749582
• LogD (pH = 7.4): 2.446022
• Log P: 2.475341
• Molar Refractivity: 52.617 cm^3
• Polarizability: 19.653204 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.986

Product Information

• Purity: 95%