2-(ethylsulfanyl)ethan-1-ol

• ChemBase ID: 75078
• Molecular Formular: C4H10OS
• Molecular Mass: 106.1866
• Monoisotopic Mass: 106.04523594
• SMILES: S(CCO)CC
• Canonical SMILES: OCCSCC
• InChI: InChI=1S/C4H10OS/c1-2-6-4-3-5/h5H,2-4H2,1H3
• InChIKey: LNRIEBFNWGMXKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylsulfanyl)ethan-1-ol
• IUPAC Traditional name: ethanol, 2-(ethylthio)-
• Synonyms: 2-Hydroxyethyl ethyl sulphide; Ethyl 2-hydroxyethyl sulfide; 2-(Ethylthio)ethanol; 2-乙巯基乙醇

Database IDs

• CAS Number: 110-77-0
• EC Number: 203-802-0
• MDL Number: MFCD00002909
• Beilstein Number: 1731373
• Merck Index: 143857
• PubChem SID: 162039996
• PubChem CID: 8075

CALCULATED PROPERTIES

• Acid pKa: 15.5477705
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.52682203
• LogD (pH = 7.4): 0.52682203
• Log P: 0.52682203
• Molar Refractivity: 30.185 cm^3
• Polarizability: 11.778273 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca -100°C
• Boiling Point: 180-184°C
• Flash Point: 93°C(199°F)
• Density: 1.018
• Refractive Index: 1.4869

Safety Information

• RTECS: KL1225000
• European Hazard Symbols: Corrosive (C)
• UN Number: UN1760
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 23-26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318-H227
• GHS Precautionary statements: P261-P280-P305+P351+P338-P309-P310

Product Information

• Purity: 96%