Metabolite Thiophene-4,5-epoxide
- Name
- Thiophene-4,5-epoxide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 276.308
Monoisotopic: 276.045629562 - Chemical Formula
- C14H12O4S
- InChI Key
- SDGBIPHZPNRUFG-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H12O4S/c1-7(13(16)17)8-2-4-9(5-3-8)12(15)11-6-10-14(18-10)19-11/h2-7,10,14H,1H3,(H,16,17)
- IUPAC Name
- 2-(4-{6-oxa-2-thiabicyclo[3.1.0]hex-3-ene-3-carbonyl}phenyl)propanoic acid
- SMILES
- CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC2OC2S1
- Reactions
- Suprofen Thiophene-4,5-epoxide
- Tienilic acid Thiophene-4,5-epoxide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 175.3397129 predictedDarkChem Lite v0.1.0 [M-H]- 156.12746 predictedDeepCCS 1.0 (2019) [M+H]+ 176.1333129 predictedDarkChem Lite v0.1.0 [M+H]+ 158.52303 predictedDeepCCS 1.0 (2019) [M+Na]+ 175.3739129 predictedDarkChem Lite v0.1.0 [M+Na]+ 164.53557 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060925
- ChemSpider
- 35031821
- ChEBI
- 174635
- Predicted Properties
Property Value Source Water Solubility 0.1 mg/mL ALOGPS logP 2.06 ALOGPS logP 2.25 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 3.74 Chemaxon pKa (Strongest Basic) -4.3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 66.9 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 72.65 m3·mol-1 Chemaxon Polarizability 27.58 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon