2-[2-(methylsulfanyl)thiophen-3-yl]-1,3-dioxolane

• ChemBase ID: 86041
• Molecular Formular: C8H10O2S2
• Molecular Mass: 202.2938
• Monoisotopic Mass: 202.01222156
• SMILES: s1c(c(C2OCCO2)cc1)SC
• Canonical SMILES: CSc1sccc1C1OCCO1
• InChI: InChI=1S/C8H10O2S2/c1-11-8-6(2-5-12-8)7-9-3-4-10-7/h2,5,7H,3-4H2,1H3
• InChIKey: YFNAZXDWRVOWBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(methylsulfanyl)thiophen-3-yl]-1,3-dioxolane
• IUPAC Traditional name: 2-[2-(methylsulfanyl)thiophen-3-yl]-1,3-dioxolane
• Synonyms: 2-[2-(methylthio)-3-thienyl]-1,3-dioxolane

Database IDs

• MDL Number: MFCD01934513
• PubChem SID: 162073157
• PubChem CID: 2797248

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5310552
• LogD (pH = 7.4): 2.5310552
• Log P: 2.5310552
• Molar Refractivity: 50.4618 cm^3
• Polarizability: 20.089724 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true