Metabolite cimetidine sulfoxide
- Name
- cimetidine sulfoxide
- Description
- Not Available
- Structure
Structure for cimetidine sulfoxide
- Synonyms
- Not Available
- UNII
- H6V3T9UG74
- CAS number
- Not Available
- Weight
- Average: 252.339
Monoisotopic: 252.115715232 - Chemical Formula
- C10H16N6S
- InChI Key
- AQIXAKUUQRKLND-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
- IUPAC Name
- (Z)-N''-cyano-N-methyl-N'-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine
- SMILES
- CN\C(NCCSCC1=C(C)NC=N1)=N\C#N
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 165.4053447 predictedDarkChem Lite v0.1.0 [M-H]- 165.8625447 predictedDarkChem Lite v0.1.0 [M-H]- 154.96318 predictedDeepCCS 1.0 (2019) [M-H]- 165.4053447 predictedDarkChem Lite v0.1.0 [M-H]- 165.8625447 predictedDarkChem Lite v0.1.0 [M-H]- 165.4053447 predictedDarkChem Lite v0.1.0 [M-H]- 165.8625447 predictedDarkChem Lite v0.1.0 [M-H]- 154.96318 predictedDeepCCS 1.0 (2019) [M-H]- 154.96318 predictedDeepCCS 1.0 (2019) [M+H]+ 166.5714447 predictedDarkChem Lite v0.1.0 [M+H]+ 166.9122447 predictedDarkChem Lite v0.1.0 [M+H]+ 157.32118 predictedDeepCCS 1.0 (2019) [M+H]+ 166.5714447 predictedDarkChem Lite v0.1.0 [M+H]+ 166.9122447 predictedDarkChem Lite v0.1.0 [M+H]+ 166.5714447 predictedDarkChem Lite v0.1.0 [M+H]+ 166.9122447 predictedDarkChem Lite v0.1.0 [M+H]+ 157.32118 predictedDeepCCS 1.0 (2019) [M+H]+ 157.32118 predictedDeepCCS 1.0 (2019) [M+Na]+ 166.2492447 predictedDarkChem Lite v0.1.0 [M+Na]+ 166.3485447 predictedDarkChem Lite v0.1.0 [M+Na]+ 164.62956 predictedDeepCCS 1.0 (2019) [M+Na]+ 166.2492447 predictedDarkChem Lite v0.1.0 [M+Na]+ 166.3485447 predictedDarkChem Lite v0.1.0 [M+Na]+ 166.2492447 predictedDarkChem Lite v0.1.0 [M+Na]+ 166.3485447 predictedDarkChem Lite v0.1.0 [M+Na]+ 164.62956 predictedDeepCCS 1.0 (2019) [M+Na]+ 164.62956 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0014644
- KEGG Compound
- C06952
- ChemSpider
- 2654
- BindingDB
- 22889
- ChEBI
- 3699
- ChEMBL
- CHEMBL30
- ZINC
- ZINC000018115268
- PharmGKB
- PA449001
- Predicted Properties
Property Value Source logP -0.11 Chemaxon pKa (Strongest Acidic) 13.38 Chemaxon pKa (Strongest Basic) 6.91 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 88.89 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 70.32 m3·mol-1 Chemaxon Polarizability 27.28 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon