2-(diphenylphosphanyl)ethane-1-thiol

• ChemBase ID: 156543
• Molecular Formular: C14H15PS
• Molecular Mass: 246.307661
• Monoisotopic Mass: 246.06320811
• SMILES: c1ccc(cc1)P(CCS)c1ccccc1
• Canonical SMILES: SCCP(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C14H15PS/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,16H,11-12H2
• InChIKey: DJPUGZSLVKFBGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diphenylphosphanyl)ethane-1-thiol
• IUPAC Traditional name: 2-(diphenylphosphanyl)ethanethiol
• Synonyms: Diphenyl(2-mercaptoethyl)phosphine; 2-(Diphenylphosphino)ethanethiol; 二苯基(2-巯乙基)膦; 2-二苯基磷乙硫醇

Database IDs

• CAS Number: 3190-79-2
• MDL Number: MFCD00137858
• Beilstein Number: 2107142
• PubChem SID: 162250680
• PubChem CID: 499545

CALCULATED PROPERTIES

• Acid pKa: 10.15653
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.7091913
• LogD (pH = 7.4): 3.7085123
• Log P: 3.7092
• Molar Refractivity: 74.3758 cm^3
• Polarizability: 29.435953 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36

Product Information

• Purity: ≥90% (GC)
• Grade: technical
• Empirical Formula (Hill Notation): C14H15PS