(2H5)ethane-1-thiol

• ChemBase ID: 135024
• Molecular Formular: C2H6S
• Molecular Mass: 62.13404
• Monoisotopic Mass: 62.01902119
• SMILES: CCS
• Canonical SMILES: CCS
• InChI: InChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3
• InChIKey: DNJIEGIFACGWOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₅)ethane-1-thiol
• IUPAC Traditional name: (^2H₅)ethanethiol
• Synonyms: Ethyl-d5 mercaptan; Ethane-d5-thiol; 巯基乙烷-d5; 乙硫醇-d5

Database IDs

• MDL Number: MFCD00190439
• PubChem SID: 162229299
• PubChem CID: 53769138

CALCULATED PROPERTIES

• Acid pKa: 10.2290325
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.0895928
• LogD (pH = 7.4): 1.0890033
• Log P: 1.0896003
• Molar Refractivity: 19.0385 cm^3
• Polarizability: 7.4700913 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• UN Number: 2363
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 1
• Risk Statements: 11-20-50/53
• Safety Statements: 16-25-60-61
• GHS Pictograms: GHS02; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H332-H410
• GHS Precautionary statements: P210-P273-P501
• RID/ADR: UN 2363 3/PG 1

Product Information

• Isotopic Purity: 98 atom % D
• Linear Formula: CD3CD2SH

DETAILS

Sigma Aldrich - 613614

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.