1-[(ethoxymethanethioyl)sulfanyl]propan-2-one

• ChemBase ID: 137360
• Molecular Formular: C6H10O2S2
• Molecular Mass: 178.2724
• Monoisotopic Mass: 178.01222156
• SMILES: CCOC(=S)SCC(=O)C
• Canonical SMILES: CCOC(=S)SCC(=O)C
• InChI: InChI=1S/C6H10O2S2/c1-3-8-6(9)10-4-5(2)7/h3-4H2,1-2H3
• InChIKey: OJAHPDLROSNWJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(ethoxymethanethioyl)sulfanyl]propan-2-one
• IUPAC Traditional name: 1-[(ethoxymethanethioyl)sulfanyl]propan-2-one
• Synonyms: S-Acetonyl O-ethyl dithiocarbonate; S-丙酮基-O-乙基二硫代碳酸酯

Database IDs

• CAS Number: 49762-80-3
• MDL Number: MFCD00134258
• PubChem SID: 162231623
• PubChem CID: 10976063

CALCULATED PROPERTIES

• Acid pKa: 18.806873
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0394216
• LogD (pH = 7.4): 2.0394216
• Log P: 2.0394216
• Molar Refractivity: 47.8549 cm^3
• Polarizability: 19.10163 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 1.17 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.548(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C6H10O2S2

DETAILS

Sigma Aldrich - 363383

Application
Highly enolizable precursor to some ketene hemithioacetals,1 2-aminothiazoles,2 and free-radical probes.3