6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 306647
• Molecular Formular: C10H13NS
• Molecular Mass: 179.28192
• Monoisotopic Mass: 179.07687042
• SMILES: c12c(ccc(c1)SC)CNCC2
• Canonical SMILES: CSc1ccc2c(c1)CCNC2
• InChI: InChI=1S/C10H13NS/c1-12-10-3-2-9-7-11-5-4-8(9)6-10/h2-3,6,11H,4-5,7H2,1H3
• InChIKey: WJQBGWFWCGJQHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 6-(methylthio)-1,2,3,4-tetrahydroisoquinoline

Database IDs

• MDL Number: MFCD09864232

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.9282835
• LogD (pH = 7.4): 0.34745806
• Log P: 2.1997004
• Molar Refractivity: 55.3745 cm^3
• Polarizability: 21.481909 Å^3
• Polar Surface Area: 12.03 Å^2