3-methoxypropanethioamide

• ChemBase ID: 259086
• Molecular Formular: C4H9NOS
• Molecular Mass: 119.18536
• Monoisotopic Mass: 119.04048491
• SMILES: C(=S)(CCOC)N
• Canonical SMILES: COCCC(=S)N
• InChI: InChI=1S/C4H9NOS/c1-6-3-2-4(5)7/h2-3H2,1H3,(H2,5,7)
• InChIKey: AYGNZQROJVNACM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxypropanethioamide
• IUPAC Traditional name: 3-methoxypropanethioamide
• Synonyms: 3-methoxypropanethioamide

Database IDs

• MDL Number: MFCD09816360
• PubChem SID: 164314996
• PubChem CID: 20121366

CALCULATED PROPERTIES

• Acid pKa: 12.693113
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.07756076
• LogD (pH = 7.4): -0.077558815
• Log P: -0.07752755
• Molar Refractivity: 33.6096 cm^3
• Polarizability: 13.356829 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.369

Product Information

• Purity: 95%