Metabolite Methimazole Sulfenic Acid Metabolite (Ring)

Name
Methimazole Sulfenic Acid Metabolite (Ring)
Description
Not Available
Structure
3D
Similar Structures
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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-2900000000-8876a1b067d3dcb1c42b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gx0-9400000000-394ee343b0f137bd4a1c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-2900000000-d836893403449132ae29
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0059-9300000000-8ad0064aae493d0ddd3f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pb9-9000000000-52f159283c0acf53e8dd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uea-9000000000-193ca206fd3d353b9af7
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-118.673744
predicted
DeepCCS 1.0 (2019)
[M+H]+121.47312
predicted
DeepCCS 1.0 (2019)
[M+Na]+129.8726
predicted
DeepCCS 1.0 (2019)
ChemSpider
61084819
Predicted Properties
PropertyValueSource
Water Solubility8.45 mg/mLALOGPS
logP-0.33ALOGPS
logP0.85Chemaxon
logS-1.2ALOGPS
pKa (Strongest Acidic)12.66Chemaxon
pKa (Strongest Basic)3.73Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area38.05 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity31.12 m3·mol-1Chemaxon
Polarizability12.43 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon