Metabolite Methimazole Sulfenic Acid Metabolite (Ring)
- Name
- Methimazole Sulfenic Acid Metabolite (Ring)
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 130.17
Monoisotopic: 130.020083995 - Chemical Formula
- C4H6N2OS
- InChI Key
- PTMKMQQGMKSGEI-UHFFFAOYSA-N
- InChI
- InChI=1S/C4H6N2OS/c1-6-3-2-5-4(6)8-7/h2-3,7H,1H3
- IUPAC Name
- 1-methyl-1H-imidazole-2-SO-thioperoxol
- SMILES
- CN1C=CN=C1SO
- Reactions
- Methimazole Methimazole Sulfenic Acid Metabolite (Ring)
- Methimazole Sulfenic Acid Metabolite (Ring) Methimazole Sulfinic Acid Metabolite (Ring)
- Methimazole Methimazole Sulfenic Acid Metabolite (Ring)
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 118.673744 predictedDeepCCS 1.0 (2019) [M+H]+ 121.47312 predictedDeepCCS 1.0 (2019) [M+Na]+ 129.8726 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 61084819
- Predicted Properties
Property Value Source Water Solubility 8.45 mg/mL ALOGPS logP -0.33 ALOGPS logP 0.85 Chemaxon logS -1.2 ALOGPS pKa (Strongest Acidic) 12.66 Chemaxon pKa (Strongest Basic) 3.73 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 38.05 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 31.12 m3·mol-1 Chemaxon Polarizability 12.43 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon