[(2H3)methylsulfanyl](2H3)methane

• ChemBase ID: 140695
• Molecular Formular: C2H6S
• Molecular Mass: 62.13404
• Monoisotopic Mass: 62.01902119
• SMILES: CSC
• Canonical SMILES: CSC
• InChI: InChI=1S/C2H6S/c1-3-2/h1-2H3
• InChIKey: QMMFVYPAHWMCMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(^2H₃)methylsulfanyl](^2H₃)methane
• IUPAC Traditional name: [(^2H₃)methylsulfanyl](^2H₃)methane
• Synonyms: (Methyl sulfide)-d6; Hexadeuterodimethyl sulfide; Dimethyl sulfide-d6; 二甲基硫-d6

Database IDs

• CAS Number: 926-09-0
• EC Number: 213-133-6
• MDL Number: MFCD00044687
• Beilstein Number: 2036892
• PubChem SID: 162234936; 24865904
• PubChem CID: 2724139

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.2235795
• LogD (pH = 7.4): 1.2235795
• Log P: 1.2235795
• Molar Refractivity: 18.8917 cm^3
• Polarizability: 7.46617 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 36.5 °C(lit.)
• Flash Point: -34.6 °F; -37 °C
• Density: 0.928 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.431(lit.)
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1164
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 22-36/37/38-41
• Safety Statements: 16-23-26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• RID/ADR: UN 1164 3/PG 2

Product Information

• Isotopic Purity: 99 atom % D
• Linear Formula: CD3SCD3

DETAILS

Sigma Aldrich - 416452

Packaging
1, 5 g in ampule