3,3-diethyl-2H,3H,4H-thieno[3,4-b][1,4]dioxepine

• ChemBase ID: 140217
• Molecular Formular: C11H16O2S
• Molecular Mass: 212.30854
• Monoisotopic Mass: 212.08710075
• SMILES: CCC1(COc2cscc2OC1)CC
• Canonical SMILES: CCC1(CC)COc2c(OC1)csc2
• InChI: InChI=1S/C11H16O2S/c1-3-11(4-2)7-12-9-5-14-6-10(9)13-8-11/h5-6H,3-4,7-8H2,1-2H3
• InChIKey: HMKHKPKUPVRLOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-diethyl-2H,3H,4H-thieno[3,4-b][1,4]dioxepine
• IUPAC Traditional name: 3,3-diethyl-2H,4H-thieno[3,4-b][1,4]dioxepine
• Synonyms: 3,3-Diethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin; EDOT analog; 3,4-(2′,2′-Diethylpropylene)dioxythiophene; 3,3-二乙基-3,4-二氢-2H-噻吩并[3,4-b][1,4]二氧杂环庚; EDOT 类似物; 3,4-(2′,2′-二乙基丙烯)二氧噻吩

Database IDs

• CAS Number: 259139-19-0
• MDL Number: MFCD08705267
• PubChem SID: 24885029; 162234461
• PubChem CID: 11736003

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1875925
• LogD (pH = 7.4): 3.1875925
• Log P: 3.1875925
• Molar Refractivity: 56.9479 cm^3
• Polarizability: 22.488592 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.109 g/mL at 25 °C
• Refractive Index: n20/D 1.534

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H16O2S

DETAILS

Sigma Aldrich - 669210

Packaging
250 mg in glass bottle