Metabolite Methimazole Sulfinic Acid Metabolite (Ring)
- Name
- Methimazole Sulfinic Acid Metabolite (Ring)
- Description
- Not Available
- Structure
Structure for Methimazole Sulfinic Acid Metabolite (Ring)
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 146.16
Monoisotopic: 146.014998615 - Chemical Formula
- C4H6N2O2S
- InChI Key
- YSQRUVQCBNCPGM-UHFFFAOYSA-N
- InChI
- InChI=1S/C4H6N2O2S/c1-6-3-2-5-4(6)9(7)8/h2-3H,1H3,(H,7,8)
- IUPAC Name
- 1-methyl-1H-imidazole-2-sulfinic acid
- SMILES
- CN1C=CN=C1S(O)=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 125.8547088 predictedDarkChem Lite v0.1.0 [M-H]- 118.866684 predictedDeepCCS 1.0 (2019) [M+H]+ 125.2936088 predictedDarkChem Lite v0.1.0 [M+H]+ 121.783195 predictedDeepCCS 1.0 (2019) [M+Na]+ 125.2755088 predictedDarkChem Lite v0.1.0 [M+Na]+ 130.34456 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 24195990
- Predicted Properties
Property Value Source Water Solubility 6.78 mg/mL ALOGPS logP -0.18 ALOGPS logP -2.5 Chemaxon logS -1.3 ALOGPS pKa (Strongest Acidic) -6.9 Chemaxon pKa (Strongest Basic) 6.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 55.12 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 34.53 m3·mol-1 Chemaxon Polarizability 13.21 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon