methane(2H)thiol

• ChemBase ID: 134535
• Molecular Formular: CH4S
• Molecular Mass: 48.10746
• Monoisotopic Mass: 48.00337113
• SMILES: SC
• Canonical SMILES: CS
• InChI: InChI=1S/CH4S/c1-2/h2H,1H3
• InChIKey: LSDPWZHWYPCBBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methane(^2H)thiol
• IUPAC Traditional name: methane(^2H)thiol
• Synonyms: Methyl mercaptan-d; Methanethiol-S-d; 巯基甲烷-d; 甲硫醇-S-d

Database IDs

• CAS Number: 16978-68-0
• MDL Number: MFCD00190476
• PubChem SID: 162228811; 24880869
• PubChem CID: 16217326

CALCULATED PROPERTIES

• Acid pKa: 10.336813
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 0.8365644
• LogD (pH = 7.4): 0.8361044
• Log P: 0.83657026
• Molar Refractivity: 14.2407 cm^3
• Polarizability: 5.6226926 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 6 °C(lit.)
• Flash Point: -.4 °F; -18 °C
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Highly flammable (F+); Nature polluting (N); Toxic (T)
• UN Number: 1064
• German water hazard class: 3
• Hazard Class: 2.3
• Risk Statements: 12-23-50/53
• Safety Statements: 16-25-60-61
• GHS Pictograms: GHS02; GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H220-H280-H331-H410
• GHS Precautionary statements: P210-P261-P273-P311-P410 + P403-P501
• RID/ADR: UN 1064 2.3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 49.12 by atom % calculation
• Linear Formula: CH3SD

DETAILS

Sigma Aldrich - 576581

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.