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

• ChemBase ID: 275717
• Molecular Formular: C9H9NS
• Molecular Mass: 163.23946
• Monoisotopic Mass: 163.04557029
• SMILES: N1(C(=S)Cc2c1cccc2)C
• Canonical SMILES: S=C1Cc2c(N1C)cccc2
• InChI: InChI=1S/C9H9NS/c1-10-8-5-3-2-4-7(8)6-9(10)11/h2-5H,6H2,1H3
• InChIKey: GBSPZRWQIJCQQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01718499
• PubChem SID: 164331627
• PubChem CID: 26156

CALCULATED PROPERTIES

• Acid pKa: 14.102026
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.8259858
• LogD (pH = 7.4): 1.8259858
• Log P: 1.8259858
• Molar Refractivity: 50.6917 cm^3
• Polarizability: 19.734783 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.223

Product Information

• Purity: 95%