Metabolite Methimazole Sulfinic Acid Metabolite (Open)
- Name
- Methimazole Sulfinic Acid Metabolite (Open)
- Description
- Not Available
- Structure
Structure for Methimazole Sulfinic Acid Metabolite (Open)
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 122.14
Monoisotopic: 122.014998615 - Chemical Formula
- C2H6N2O2S
- InChI Key
- XRYLFPHAJMJQMC-UHFFFAOYSA-N
- InChI
- InChI=1S/C2H6N2O2S/c1-4-2(3)7(5)6/h1H3,(H2,3,4)(H,5,6)
- IUPAC Name
- (N-methylcarbamimidoyl)sulfinic acid
- SMILES
- CNC(=N)S(O)=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 117.1427813 predictedDarkChem Lite v0.1.0 [M-H]- 126.02039 predictedDeepCCS 1.0 (2019) [M+H]+ 116.9463813 predictedDarkChem Lite v0.1.0 [M+H]+ 128.81898 predictedDeepCCS 1.0 (2019) [M+Na]+ 116.7348813 predictedDarkChem Lite v0.1.0 [M+Na]+ 137.14906 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 10774478
- Predicted Properties
Property Value Source Water Solubility 24.4 mg/mL ALOGPS logP -0.67 ALOGPS logP -0.56 Chemaxon logS -0.7 ALOGPS pKa (Strongest Acidic) -2.4 Chemaxon pKa (Strongest Basic) 11.46 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 73.18 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 36.17 m3·mol-1 Chemaxon Polarizability 10.56 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon