3-{[(4-methoxyphenyl)methyl]sulfanyl}propan-1-ol

• ChemBase ID: 171226
• Molecular Formular: C11H16O2S
• Molecular Mass: 212.30854
• Monoisotopic Mass: 212.08710075
• SMILES: c1cc(ccc1CSCCCO)OC
• Canonical SMILES: OCCCSCc1ccc(cc1)OC
• InChI: InChI=1S/C11H16O2S/c1-13-11-5-3-10(4-6-11)9-14-8-2-7-12/h3-6,12H,2,7-9H2,1H3
• InChIKey: CFKLXMNRDPVQNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-methoxyphenyl)methyl]sulfanyl}propan-1-ol
• IUPAC Traditional name: 3-{[(4-methoxyphenyl)methyl]sulfanyl}propan-1-ol
• Synonyms: 3-[[(4-Methoxyphenyl)methyl]thio]-1-propanol; 3-Hydroxypropyl p-Methoxybenzyl Thioether

Database IDs

• CAS Number: 202665-68-7
• PubChem SID: 164227136
• PubChem CID: 3458542

CALCULATED PROPERTIES

• Acid pKa: 15.947278
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9526832
• LogD (pH = 7.4): 1.9526831
• Log P: 1.9526832
• Molar Refractivity: 61.2236 cm^3
• Polarizability: 23.889729 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colourless Oil

REFERENCES

• Messmore, J.M., et al.: Bioconjugate Chem., 11, 408 (2000)