2-(2H3)methyl(3,3,3-2H3)propanethioamide

• ChemBase ID: 174194
• Molecular Formular: C4H9NS
• Molecular Mass: 103.18596
• Monoisotopic Mass: 103.04557029
• SMILES: C(=S)(C(C)C)N
• Canonical SMILES: CC(C(=S)N)C
• InChI: InChI=1S/C4H9NS/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6)
• InChIKey: NPCLRBQYESMUPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₃)methyl(3,3,3-^2H₃)propanethioamide
• IUPAC Traditional name: 2-(^2H₃)methyl(3,3,3-^2H₃)propanethioamide
• Synonyms: Isobutyrthioamide-d6; Thioisobutyramide-d6; 2-Methyl-d3-propane-3,3,3-d3-thioamide

Database IDs

• CAS Number: 1020719-63-4
• PubChem SID: 164230104
• PubChem CID: 45039885

CALCULATED PROPERTIES

• Acid pKa: 12.804767
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.103079
• LogD (pH = 7.4): 1.1030805
• Log P: 1.1031034
• Molar Refractivity: 31.6582 cm^3
• Polarizability: 12.689473 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Crystalline Solid

DETAILS

Toronto Research Chemicals - M325936

A useful deuterated synthetic intermediate.