3-(2H3)methyl(4,4,4-2H3)but-2-ene-1-thiol

• ChemBase ID: 173421
• Molecular Formular: C5H10S
• Molecular Mass: 102.1979
• Monoisotopic Mass: 102.05032132
• SMILES: C(=CCS)(C)C
• Canonical SMILES: SCC=C(C)C
• InChI: InChI=1S/C5H10S/c1-5(2)3-4-6/h3,6H,4H2,1-2H3
• InChIKey: GYDPOKGOQFTYGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(^2H₃)methyl(4,4,4-^2H₃)but-2-ene-1-thiol
• IUPAC Traditional name: 3-(^2H₃)methyl(4,4,4-^2H₃)but-2-ene-1-thiol
• Synonyms: 3-Methyl-2-buten-1-thiol-d6See M294407, 3-Methyl-2-buten-1-yl Thiolacetate-d6

Database IDs

• PubChem SID: 164229331
• PubChem CID: 45039771

CALCULATED PROPERTIES

• Acid pKa: 9.998697
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.0940256
• LogD (pH = 7.4): 2.0930243
• Log P: 2.0940385
• Molar Refractivity: 33.4081 cm^3
• Polarizability: 12.783248 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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

Safety Information

• Storage Warning: Readily oxidized

DETAILS

Toronto Research Chemicals - M294402

Important compounds in coffee aroma.