(13C)methanethiol

• ChemBase ID: 136293
• Molecular Formular: CH4S
• Molecular Mass: 49.10011484
• Monoisotopic Mass: 49.00672597
• SMILES: [13CH3]S
• Canonical SMILES: [13CH3]S
• InChI: InChI=1S/CH4S/c1-2/h2H,1H3/i1+1
• InChIKey: LSDPWZHWYPCBBB-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^1^3C)methanethiol
• IUPAC Traditional name: (^1^3C)methanethiol
• Synonyms: Methyl-13C mercaptan; Methanethiol-13C; 巯基甲烷-13C; 甲硫醇-13C

Database IDs

• CAS Number: 90500-11-1
• MDL Number: MFCD16621505
• PubChem SID: 162230563
• PubChem CID: 71309708

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: 5.6283035 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)
• German water hazard class: 3
• Risk Statements: 12-23-50/53
• Safety Statements: 16-25-60-61
• GHS Pictograms: GHS02; GHS04; GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H220-H331-H410
• GHS Precautionary statements: P210-P273-P501

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 49.09 by atom % calculation
• Linear Formula: 13CH3SH

DETAILS

Sigma Aldrich - 724963

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.