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

• ChemBase ID: 275716
• Molecular Formular: C10H11NS
• Molecular Mass: 177.26604
• Monoisotopic Mass: 177.06122036
• SMILES: N1(C(=S)Cc2c1ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)CC(=S)N2C
• InChI: InChI=1S/C10H11NS/c1-7-3-4-9-8(5-7)6-10(12)11(9)2/h3-5H,6H2,1-2H3
• InChIKey: WSFKMMIGMRNGOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19381938
• PubChem SID: 164331626
• PubChem CID: 13776759

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 2.3394072
• LogD (pH = 7.4): 2.3394072
• Log P: 2.3394072
• Molar Refractivity: 55.7329 cm^3
• Polarizability: 21.50004 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 14.196279
• H Acceptors: 0

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.722

Product Information

• Purity: 95%