2-phenoxyethane-1-thiol

• ChemBase ID: 136747
• Molecular Formular: C8H10OS
• Molecular Mass: 154.2294
• Monoisotopic Mass: 154.04523594
• SMILES: c1ccc(cc1)OCCS
• Canonical SMILES: SCCOc1ccccc1
• InChI: InChI=1S/C8H10OS/c10-7-6-9-8-4-2-1-3-5-8/h1-5,10H,6-7H2
• InChIKey: WGZWXVFLOUVQLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxyethane-1-thiol
• IUPAC Traditional name: 2-phenoxyethanethiol
• Synonyms: 2-Phenoxyethanethiol; 2-苯氧基乙硫醇

Database IDs

• CAS Number: 6338-63-2
• MDL Number: MFCD03427071
• PubChem SID: 162231017; 24878817
• PubChem CID: 237357

CALCULATED PROPERTIES

• Acid pKa: 9.962319
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2209206
• LogD (pH = 7.4): 2.219832
• Log P: 2.2209344
• Molar Refractivity: 44.9961 cm^3
• Polarizability: 17.750925 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 201-202 °C(lit.)
• Density: 1.105 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5600(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Linear Formula: C6H5OCH2CH2SH