(1S)-1-[4-(methylsulfanyl)phenyl]ethan-1-ol

• ChemBase ID: 281771
• Molecular Formular: C9H12OS
• Molecular Mass: 168.25598
• Monoisotopic Mass: 168.060886
• SMILES: c1(ccc(SC)cc1)[C@@H](O)C
• Canonical SMILES: CSc1ccc(cc1)[C@@H](O)C
• InChI: InChI=1S/C9H12OS/c1-7(10)8-3-5-9(11-2)6-4-8/h3-7,10H,1-2H3/t7-/m0/s1
• InChIKey: XRCBEPLEVWVPAD-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-[4-(methylsulfanyl)phenyl]ethan-1-ol
• IUPAC Traditional name: (1S)-1-[4-(methylsulfanyl)phenyl]ethanol
• Synonyms: (1S)-1-[4-(methylsulfanyl)phenyl]ethan-1-ol

Database IDs

• MDL Number: MFCD14705948
• PubChem SID: 180667302
• PubChem CID: 11469304

CALCULATED PROPERTIES

• Acid pKa: 14.783524
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2506883
• LogD (pH = 7.4): 2.250688
• Log P: 2.2506883
• Molar Refractivity: 50.0516 cm^3
• Polarizability: 19.516525 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.972

Product Information

• Purity: 95%