3-phenoxypropane-1-thiol

• ChemBase ID: 265623
• Molecular Formular: C9H12OS
• Molecular Mass: 168.25598
• Monoisotopic Mass: 168.060886
• SMILES: SCCCOc1ccccc1
• Canonical SMILES: SCCCOc1ccccc1
• InChI: InChI=1S/C9H12OS/c11-8-4-7-10-9-5-2-1-3-6-9/h1-3,5-6,11H,4,7-8H2
• InChIKey: MTLBDRAQIVKSNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenoxypropane-1-thiol
• IUPAC Traditional name: 3-phenoxypropane-1-thiol
• Synonyms: (3-sulfanylpropoxy)benzene

Database IDs

• MDL Number: MFCD09807588
• PubChem SID: 164321533
• PubChem CID: 18792707

CALCULATED PROPERTIES

• Acid pKa: 10.180252
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4367933
• LogD (pH = 7.4): 2.4361339
• Log P: 2.4368017
• Molar Refractivity: 49.7075 cm^3
• Polarizability: 19.595556 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.71

Product Information

• Purity: 95%