1-{[3-(2H3)methyl(4,4,4-2H3)but-2-en-1-yl]sulfanyl}ethan-1-one

• ChemBase ID: 173424
• Molecular Formular: C7H12OS
• Molecular Mass: 144.23458
• Monoisotopic Mass: 144.060886
• SMILES: C(=CCSC(=O)C)(C)C
• Canonical SMILES: CC(=O)SCC=C(C)C
• InChI: InChI=1S/C7H12OS/c1-6(2)4-5-9-7(3)8/h4H,5H2,1-3H3
• InChIKey: HYSBJYIGYSBFQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(^2H₃)methyl(4,4,4-^2H₃)but-2-en-1-yl]sulfanyl}ethan-1-one
• IUPAC Traditional name: 1-{[3-(^2H₃)methyl(4,4,4-^2H₃)but-2-en-1-yl]sulfanyl}ethanone
• Synonyms: Ethanethioic Acid S-(3-Methyl-2-butenyl) Ester-d6; 3-Methyl-2-buten-1-yl Thiolacetate-d6

Database IDs

• CAS Number: 1189502-84-8
• PubChem SID: 164229334
• PubChem CID: 45039772

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.934646
• LogD (pH = 7.4): 1.934646
• Log P: 1.934646
• Molar Refractivity: 42.8759 cm^3
• Polarizability: 16.55861 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Hexane
• Apperance: Yellow Liquid

DETAILS

Toronto Research Chemicals - M294407

A precursor to 3-Methyl-2-butenyl-1-thiol-d6 which is very prone to oxidation to the disulfide. We will provide a detailed procedure for the preparation of the thiol from the thioacetate with spectral data upon request.