(methylsulfanyl)(2H3)methane

• ChemBase ID: 135398
• 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: (methylsulfanyl)(^2H₃)methane
• IUPAC Traditional name: (methylsulfanyl)(^2H₃)methane
• Synonyms: (Methyl sulfide)-1,1,1-d3; Dimethyl-1,1,1-d3 sulfide; (甲基硫)-1,1,1-d3; 二甲基硫-1,1,1-d3

Database IDs

• CAS Number: 4752-12-9
• MDL Number: MFCD00192322
• PubChem SID: 162229672
• PubChem CID: 138343

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: 7.4723372 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -98 °C(lit.)
• Boiling Point: 38 °C(lit.)
• Flash Point: -34.6 °F; -37 °C
• Density: 0.887 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.433(lit.)
• Vapor Pressure: 8.02 psi ( 20 °C)
• Mass Shift: M+3

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: 11-20/21-41
• Safety Statements: 16-26-33-39
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H224-H312 + H332-H318
• GHS Precautionary statements: P210-P280-P305 + P351 + P338
• RID/ADR: UN 1164 3/PG 2

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 65.16
• Linear Formula: CH3SCD3

DETAILS

Sigma Aldrich - 664901

Packaging
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.