2-(2-sulfanylethoxy)ethane-1-thiol

• ChemBase ID: 147793
• Molecular Formular: C4H10OS2
• Molecular Mass: 138.2516
• Monoisotopic Mass: 138.01730694
• SMILES: C(CS)OCCS
• Canonical SMILES: SCCOCCS
• InChI: InChI=1S/C4H10OS2/c6-3-1-5-2-4-7/h6-7H,1-4H2
• InChIKey: CNDCQWGRLNGNNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-sulfanylethoxy)ethane-1-thiol
• IUPAC Traditional name: dithiodiglycol
• Synonyms: 2,2′-Oxydiethanethiol; Bis(2-mercaptoethyl) ether; 2-Mercaptoethyl ether; 2,2'-氧二乙硫醇; 双(2-巯基乙基)醚; 2-巯基乙醚

Database IDs

• CAS Number: 2150-02-9
• EC Number: 218-421-5
• MDL Number: MFCD00004889
• Beilstein Number: 969211
• PubChem SID: 162241976; 24896877
• PubChem CID: 75073

CALCULATED PROPERTIES

• Acid pKa: 9.666212
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.9352418
• LogD (pH = 7.4): 0.933089
• Log P: 0.9352693
• Molar Refractivity: 37.9623 cm^3
• Polarizability: 14.904063 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -80 °C(lit.)
• Boiling Point: 217 °C(lit.)
• Flash Point: 194 °F; 90 °C
• Density: 1.114 g/mL at 25 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%
• Linear Formula: O(CH2CH2SH)2