2-(ethylsulfanyl)propanethioamide

• ChemBase ID: 241639
• Molecular Formular: C5H11NS2
• Molecular Mass: 149.27754
• Monoisotopic Mass: 149.03329136
• SMILES: C(=S)(C(SCC)C)N
• Canonical SMILES: CC(C(=S)N)SCC
• InChI: InChI=1S/C5H11NS2/c1-3-8-4(2)5(6)7/h4H,3H2,1-2H3,(H2,6,7)
• InChIKey: HDOSRIBDCCNWLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylsulfanyl)propanethioamide
• IUPAC Traditional name: 2-(ethylsulfanyl)propanethioamide
• Synonyms: 2-(ethylsulfanyl)propanethioamide

Database IDs

• MDL Number: MFCD22565884
• PubChem SID: 164297549
• PubChem CID: 71756826

CALCULATED PROPERTIES

• Acid pKa: 11.9505205
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.2947948
• LogD (pH = 7.4): 1.2948056
• Log P: 1.2949501
• Molar Refractivity: 44.2287 cm^3
• Polarizability: 17.588295 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.817

Product Information

• Purity: 95%