6-chloro-1-methyl-2,3-dihydro-1H-indole-2-thione

• ChemBase ID: 275719
• Molecular Formular: C9H8ClNS
• Molecular Mass: 197.68452
• Monoisotopic Mass: 197.00659794
• SMILES: N1(C(=S)Cc2c1cc(cc2)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)N(C)C(=S)C2
• InChI: InChI=1S/C9H8ClNS/c1-11-8-5-7(10)3-2-6(8)4-9(11)12/h2-3,5H,4H2,1H3
• InChIKey: JEXOQFIGJMQONR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1-methyl-2,3-dihydro-1H-indole-2-thione
• IUPAC Traditional name: 6-chloro-1-methyl-3H-indole-2-thione
• Synonyms: 6-chloro-1-methyl-2,3-dihydro-1H-indole-2-thione

Database IDs

• MDL Number: MFCD19381939
• PubChem SID: 164331629
• PubChem CID: 10375468

CALCULATED PROPERTIES

• Acid pKa: 13.949466
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.4300306
• LogD (pH = 7.4): 2.4300303
• Log P: 2.4300306
• Molar Refractivity: 55.4965 cm^3
• Polarizability: 21.549265 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.936

Product Information

• Purity: 95%