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

• ChemBase ID: 18007
• Molecular Formular: C7H6O4S
• Molecular Mass: 186.18514
• Monoisotopic Mass: 185.99867967
• SMILES: c1(c2c(cs1)OCCO2)C(=O)O
• Canonical SMILES: OC(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C7H6O4S/c8-7(9)6-5-4(3-12-6)10-1-2-11-5/h3H,1-2H2,(H,8,9)
• InChIKey: DCCRIIFBJZOPAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 260063-21-6
• MDL Number: MFCD07801102
• PubChem SID: 160981314
• PubChem CID: 6483880

CALCULATED PROPERTIES

• Acid pKa: 4.0498953
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.40479797
• LogD (pH = 7.4): -2.072913
• Log P: 1.0568426
• Molar Refractivity: 41.1615 cm^3
• Polarizability: 15.841109 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%