2-[(2H)sulfanyl](2H4)ethan-1-(2H)ol

• ChemBase ID: 139479
• Molecular Formular: C2H6OS
• Molecular Mass: 78.13344
• Monoisotopic Mass: 78.01393581
• SMILES: C(CS)O
• Canonical SMILES: OCCS
• InChI: InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2
• InChIKey: DGVVWUTYPXICAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(^2H)sulfanyl](^2H₄)ethan-1-(^2H)ol
• IUPAC Traditional name: 2-[(^2H)sulfanyl](^2H₄)ethan(^2H)ol
• Synonyms: 2-Mercaptoethanol-d6; 2-巯基乙醇-d6

Database IDs

• CAS Number: 203645-37-8
• MDL Number: MFCD00209754
• PubChem SID: 162233727
• PubChem CID: 71310253

CALCULATED PROPERTIES

• Acid pKa: 9.969782
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.11323081
• LogD (pH = 7.4): -0.114300944
• Log P: -0.113217145
• Molar Refractivity: 20.7362 cm^3
• Polarizability: 8.16013 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 157 °C (dec.)(lit.)
• Flash Point: 165.2 °F; 74 °C
• Density: 1.204 g/mL at 25 °C
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2966
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 22-24-34-51/53
• Safety Statements: 26-36/37/39-45-60
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H311-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 2966 6.1/PG 2

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 96 atom % D
• Mol. Weight: mol wt 83.93 by atom % calculation
• Linear Formula: DSCD2CD2OD

DETAILS

Sigma Aldrich - 615226

Packaging
500 mg in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.