1-[(furan-2-ylmethyl)sulfanyl]propan-2-one

• ChemBase ID: 295855
• Molecular Formular: C8H10O2S
• Molecular Mass: 170.2288
• Monoisotopic Mass: 170.04015056
• SMILES: CC(=O)CSCc1ccco1
• Canonical SMILES: CC(=O)CSCc1ccco1
• InChI: InChI=1S/C8H10O2S/c1-7(9)5-11-6-8-3-2-4-10-8/h2-4H,5-6H2,1H3
• InChIKey: WWWHLSMCOBIZNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(furan-2-ylmethyl)sulfanyl]propan-2-one
• IUPAC Traditional name: 1-[(furan-2-ylmethyl)sulfanyl]propan-2-one
• Synonyms: 1-(Furfurylthio)-2-propanone; (Furfurylthio)acetone; (呋喃甲基硫)丙酮

Database IDs

• CAS Number: 58066-86-7
• MDL Number: MFCD02683098
• PubChem SID: 180681386
• PubChem CID: 226249

CALCULATED PROPERTIES

• Acid pKa: 18.082315
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2448888
• LogD (pH = 7.4): 1.2448888
• Log P: 1.2448888
• Molar Refractivity: 45.8817 cm^3
• Polarizability: 17.702446 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%