[(2H3)methyldisulfanyl](2H3)methane

• ChemBase ID: 136719
• Molecular Formular: C2H6S2
• Molecular Mass: 94.19904
• Monoisotopic Mass: 93.99109219
• SMILES: CSSC
• Canonical SMILES: CSSC
• InChI: InChI=1S/C2H6S2/c1-3-4-2/h1-2H3
• InChIKey: WQOXQRCZOLPYPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(^2H₃)methyldisulfanyl](^2H₃)methane
• IUPAC Traditional name: [(^2H₃)methyldisulfanyl](^2H₃)methane
• Synonyms: Methyl-d6 disulfide; Dimethyl-d6 disulfide; 甲基-d6 二硫醚; 二甲基-d6 二硫

Database IDs

• CAS Number: 7282-94-2
• MDL Number: MFCD01075421
• PubChem SID: 24882097; 162230989
• PubChem CID: 12217726

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.3502556
• LogD (pH = 7.4): 1.3502556
• Log P: 1.3502556
• Molar Refractivity: 27.1472 cm^3
• Polarizability: 10.564323 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 109 °C(lit.)
• Flash Point: 24 °C; 75.2 °F
• Density: 1.112 g/mL at 25 °C
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• UN Number: 2381
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20/22-36-51/53
• Safety Statements: 16-36/37/39-45-61
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302 + H332-H319
• GHS Precautionary statements: P305 + P351 + P338
• RID/ADR: UN 2381 3/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 100.18 by atom % calculation
• Linear Formula: (CD3)2S2

DETAILS

Sigma Aldrich - 612332

Packaging
100 mg in ampule
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.