2-(acetylsulfanyl)acetamide

• ChemBase ID: 138101
• Molecular Formular: C4H7NO2S
• Molecular Mass: 133.16888
• Monoisotopic Mass: 133.01974947
• SMILES: CC(=O)SCC(=O)N
• Canonical SMILES: CC(=O)SCC(=O)N
• InChI: InChI=1S/C4H7NO2S/c1-3(6)8-2-4(5)7/h2H2,1H3,(H2,5,7)
• InChIKey: KQJWTIOZZLQART-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(acetylsulfanyl)acetamide
• IUPAC Traditional name: 2-(acetylsulfanyl)acetamide
• Synonyms: 2-(Acetylthio)acetamide; 2-(乙酰基硫醇)乙酰胺

Database IDs

• CAS Number: 72370-26-4
• MDL Number: MFCD03094020
• PubChem SID: 24878838; 162232359
• PubChem CID: 5108277

CALCULATED PROPERTIES

• Acid pKa: 15.648589
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.96311533
• LogD (pH = 7.4): -0.96311533
• Log P: -0.96311533
• Molar Refractivity: 31.7629 cm^3
• Polarizability: 12.550125 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-84 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CH3COSCH2CONH2