ethyl ethanethioate

• ChemBase ID: 295169
• Molecular Formular: C4H8OS
• Molecular Mass: 104.17072
• Monoisotopic Mass: 104.02958588
• SMILES: CCOC(=S)C
• Canonical SMILES: CCOC(=S)C
• InChI: InChI=1S/C4H8OS/c1-3-5-4(2)6/h3H2,1-2H3
• InChIKey: IEPFHYMMMGMRNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl ethanethioate
• IUPAC Traditional name: ethyl ethanethioate
• Synonyms: Thioacetic acid S-ethyl ester; S-Ethyl thioacetate; 硫代乙酸S-乙酯

Database IDs

• CAS Number: 625-60-5
• EC Number: 210-904-9
• MDL Number: MFCD00015178
• Beilstein Number: 1737643
• PubChem SID: 180680700
• PubChem CID: 136711

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.1692259
• LogD (pH = 7.4): 1.1692259
• Log P: 1.1692259
• Molar Refractivity: 30.1523 cm^3
• Polarizability: 12.245359 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Insoluble in water
• Boiling Point: 116-117°C
• Flash Point: 20°C(68°F)
• Density: 0.980
• Refractive Index: 1.4600

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: II
• Risk Statements: 11-36/37/38
• Safety Statements: 9-16-23-26-33-37-60
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 98+%