2H,3H-thieno[3,4-b][1,4]dioxine-5-carbaldehyde

• ChemBase ID: 101296
• Molecular Formular: C7H6O3S
• Molecular Mass: 170.18574
• Monoisotopic Mass: 170.00376505
• SMILES: c12c(csc1C=O)OCCO2
• Canonical SMILES: O=Cc1scc2c1OCCO2
• InChI: InChI=1S/C7H6O3S/c8-3-6-7-5(4-11-6)9-1-2-10-7/h3-4H,1-2H2
• InChIKey: GNVXYRDVJKJZTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H-thieno[3,4-b][1,4]dioxine-5-carbaldehyde
• IUPAC Traditional name: 2H,3H-thieno[3,4-b][1,4]dioxine-5-carbaldehyde
• Synonyms: 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbaldehyde

Database IDs

• CAS Number: 204905-77-1
• MDL Number: MFCD01651766
• PubChem SID: 162087922
• PubChem CID: 3540090

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.111762
• LogD (pH = 7.4): 1.111762
• Log P: 1.111762
• Molar Refractivity: 40.4893 cm^3
• Polarizability: 15.304134 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%