Metabolite Methimazole Sulfenic Acid Metabolite (Open)

Name
Methimazole Sulfenic Acid Metabolite (Open)
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 106.14
Monoisotopic: 106.020083995
Chemical Formula
C2H6N2OS
InChI Key
CWWQGBGYSHYQIG-UHFFFAOYSA-N
InChI
InChI=1S/C2H6N2OS/c1-4-2(3)6-5/h5H,1H3,(H2,3,4)
IUPAC Name
1-(hydroxysulfanyl)-N-methylmethanimidamide
SMILES
CNC(=N)SO
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9400000000-f9714b9f9ca42639c32c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-c0019c05ebad5fb9d33b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-0c5adf749a95753429e9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-052b-9000000000-d6d0560c7296d2485e66
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-e776ef0161dc554763c5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-0f645a644bbfaa11e5c0
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-123.088394
predicted
DeepCCS 1.0 (2019)
[M+H]+124.98382
predicted
DeepCCS 1.0 (2019)
[M+Na]+132.91354
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility14.0 mg/mLALOGPS
logP-0.63ALOGPS
logP0.15Chemaxon
logS-0.88ALOGPS
pKa (Strongest Acidic)13.02Chemaxon
pKa (Strongest Basic)10.23Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area56.11 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity36.77 m3·mol-1Chemaxon
Polarizability9.97 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon