3-(oxolan-2-ylmethoxy)propanethioamide

• ChemBase ID: 281529
• Molecular Formular: C8H15NO2S
• Molecular Mass: 189.2752
• Monoisotopic Mass: 189.08234973
• SMILES: C(=S)(CCOCC1OCCC1)N
• Canonical SMILES: NC(=S)CCOCC1CCCO1
• InChI: InChI=1S/C8H15NO2S/c9-8(12)3-5-10-6-7-2-1-4-11-7/h7H,1-6H2,(H2,9,12)
• InChIKey: NOGWELOBZZAETQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(oxolan-2-ylmethoxy)propanethioamide
• IUPAC Traditional name: 3-(oxolan-2-ylmethoxy)propanethioamide
• Synonyms: 3-(tetrahydrofuran-2-ylmethoxy)propanethioamide

Database IDs

• MDL Number: MFCD09932760
• PubChem SID: 180667060
• PubChem CID: 24694290

CALCULATED PROPERTIES

• Acid pKa: 12.692875
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.34102824
• LogD (pH = 7.4): 0.3410302
• Log P: 0.34106147
• Molar Refractivity: 51.8643 cm^3
• Polarizability: 20.68885 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.274

Product Information

• Purity: 95%