4-(2-methoxyethoxy)butanethioamide

• ChemBase ID: 281496
• Molecular Formular: C7H15NO2S
• Molecular Mass: 177.2645
• Monoisotopic Mass: 177.08234973
• SMILES: C(=S)(N)CCCOCCOC
• Canonical SMILES: COCCOCCCC(=S)N
• InChI: InChI=1S/C7H15NO2S/c1-9-5-6-10-4-2-3-7(8)11/h2-6H2,1H3,(H2,8,11)
• InChIKey: KNQDDUMKDPAIEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyethoxy)butanethioamide
• IUPAC Traditional name: 4-(2-methoxyethoxy)butanethioamide
• Synonyms: 4-(2-methoxyethoxy)butanethioamide

Database IDs

• MDL Number: MFCD09938841
• PubChem SID: 180667027
• PubChem CID: 24699894

CALCULATED PROPERTIES

• Acid pKa: 12.993487
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.16414133
• LogD (pH = 7.4): 0.16414231
• Log P: 0.16415815
• Molar Refractivity: 49.4081 cm^3
• Polarizability: 19.574589 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.013

Product Information

• Purity: 95%