2-[(2-aminophenyl)sulfanyl]-1-phenylethan-1-ol

• ChemBase ID: 265841
• Molecular Formular: C14H15NOS
• Molecular Mass: 245.34
• Monoisotopic Mass: 245.08743511
• SMILES: S(c1c(N)cccc1)CC(c1ccccc1)O
• Canonical SMILES: OC(c1ccccc1)CSc1ccccc1N
• InChI: InChI=1S/C14H15NOS/c15-12-8-4-5-9-14(12)17-10-13(16)11-6-2-1-3-7-11/h1-9,13,16H,10,15H2
• InChIKey: CKIUIBQGVLWRPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-aminophenyl)sulfanyl]-1-phenylethan-1-ol
• IUPAC Traditional name: 2-[(2-aminophenyl)sulfanyl]-1-phenylethanol
• Synonyms: 2-[(2-aminophenyl)sulfanyl]-1-phenylethan-1-ol

Database IDs

• MDL Number: MFCD13161533
• PubChem SID: 164321751
• PubChem CID: 20496124

CALCULATED PROPERTIES

• Acid pKa: 14.090848
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6023862
• LogD (pH = 7.4): 2.6069314
• Log P: 2.6069899
• Molar Refractivity: 74.2956 cm^3
• Polarizability: 28.425976 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 2.064

Product Information

• Purity: 95%