2-({[4-(methylsulfanyl)phenyl]methyl}amino)ethan-1-ol

• ChemBase ID: 312308
• Molecular Formular: C10H15NOS
• Molecular Mass: 197.2972
• Monoisotopic Mass: 197.08743511
• SMILES: c1(SC)ccc(cc1)CNCCO
• Canonical SMILES: OCCNCc1ccc(cc1)SC
• InChI: InChI=1S/C10H15NOS/c1-13-10-4-2-9(3-5-10)8-11-6-7-12/h2-5,11-12H,6-8H2,1H3
• InChIKey: MXNHNDNJEDGUBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[4-(methylsulfanyl)phenyl]methyl}amino)ethan-1-ol
• IUPAC Traditional name: 2-({[4-(methylsulfanyl)phenyl]methyl}amino)ethanol
• Synonyms: 2-{[4-(methylthio)benzyl]amino}ethanol

Database IDs

• CAS Number: 774556-23-9
• MDL Number: MFCD05740342

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6125588
• LogD (pH = 7.4): -0.22055404
• Log P: 1.4697098
• Molar Refractivity: 58.3572 cm^3
• Polarizability: 22.887196 Å^3
• Polar Surface Area: 32.26 Å^2