1-phenyl-2-sulfanylethan-1-ol

• ChemBase ID: 259070
• Molecular Formular: C8H10OS
• Molecular Mass: 154.2294
• Monoisotopic Mass: 154.04523594
• SMILES: c1(C(O)CS)ccccc1
• Canonical SMILES: SCC(c1ccccc1)O
• InChI: InChI=1S/C8H10OS/c9-8(6-10)7-4-2-1-3-5-7/h1-5,8-10H,6H2
• InChIKey: GADYZKYNBSDWMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-2-sulfanylethan-1-ol
• IUPAC Traditional name: 1-phenyl-2-sulfanylethanol
• Synonyms: 1-phenyl-2-sulfanylethan-1-ol

Database IDs

• MDL Number: MFCD11857933
• PubChem SID: 164314980
• PubChem CID: 12048614

CALCULATED PROPERTIES

• Acid pKa: 9.900083
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.671007
• LogD (pH = 7.4): 1.6697509
• Log P: 1.671023
• Molar Refractivity: 45.019 cm^3
• Polarizability: 17.686983 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.244

Product Information

• Purity: 95%