{[2-hydroxy-3-(phenylsulfanyl)propyl]sulfanyl}benzene

• ChemBase ID: 65979
• Molecular Formular: C15H16OS2
• Molecular Mass: 276.41694
• Monoisotopic Mass: 276.06425713
• SMILES: S(CC(CSc1ccccc1)O)c1ccccc1
• Canonical SMILES: OC(CSc1ccccc1)CSc1ccccc1
• InChI: InChI=1S/C15H16OS2/c16-13(11-17-14-7-3-1-4-8-14)12-18-15-9-5-2-6-10-15/h1-10,13,16H,11-12H2
• InChIKey: UTEZTCVRMVTVSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-hydroxy-3-(phenylsulfanyl)propyl]sulfanyl}benzene
• IUPAC Traditional name: {[2-hydroxy-3-(phenylsulfanyl)propyl]sulfanyl}benzene
• Synonyms: {[2-hydroxy-3-(phenylsulfanyl)propyl]sulfanyl}benzene; {[2-Hydroxy-3-(phenylsulfanyl)-propyl]sulfanyl}benzene

Database IDs

• CAS Number: 22910-07-2
• MDL Number: MFCD22126133
• PubChem SID: 162031718
• PubChem CID: 12671306

CALCULATED PROPERTIES

• Acid pKa: 14.510988
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8816953
• LogD (pH = 7.4): 3.881695
• Log P: 3.8816953
• Molar Refractivity: 82.0337 cm^3
• Polarizability: 32.185867 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%