• ChemBase ID: 135079
• Molecular Formular: COS
• Molecular Mass: 63.06751584
• Monoisotopic Mass: 62.97458684
• SMILES: [13C](=[18O])=S
• Canonical SMILES: [18O]=[13C]=S
• InChI: InChI=1S/COS/c2-1-3/i1+1,2+2
• InChIKey: JJWKPURADFRFRB-RGIGPVFXSA-N

NAMES AND DATABASE IDS

Names

• Synonyms: Carbonyl-13C,18O sulfide; 羰基硫-13C,18O

Database IDs

• CAS Number: 142095-71-4
• MDL Number: MFCD01075405
• PubChem SID: 162229354
• PubChem CID: 71309067

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.83331245
• LogD (pH = 7.4): 0.83331245
• Log P: 0.83331245
• Molar Refractivity: 14.3753 cm^3
• Polarizability: 5.8268104 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 11-20-36/37/38
• Safety Statements: 16-26-38
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H220-H280-H315-H319-H331-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338-P311-P410 + P403

Product Information

• Isotopic Purity: 99 atom % 13C
• Linear Formula: 13C18OS

DETAILS

Sigma Aldrich - 617415

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.