2-methoxypropanethioamide

• ChemBase ID: 235309
• Molecular Formular: C4H9NOS
• Molecular Mass: 119.18536
• Monoisotopic Mass: 119.04048491
• SMILES: C(=S)(C(OC)C)N
• Canonical SMILES: CC(C(=S)N)OC
• InChI: InChI=1S/C4H9NOS/c1-3(6-2)4(5)7/h3H,1-2H3,(H2,5,7)
• InChIKey: JOOKASGYCDWWLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxypropanethioamide
• IUPAC Traditional name: 2-methoxypropanethioamide
• Synonyms: 2-methoxypropanethioamide

Database IDs

• MDL Number: MFCD16077951
• PubChem SID: 164291219
• PubChem CID: 57240942

CALCULATED PROPERTIES

• Acid pKa: 10.926078
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.25294486
• LogD (pH = 7.4): 0.2530595
• Log P: 0.25422394
• Molar Refractivity: 33.4041 cm^3
• Polarizability: 13.360721 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): -0.272

Product Information

• Purity: 95%