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Methiocarb sulfone-d3

CAT: 0804-HY-144167S-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-144167S-01Size:1 mg
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Description
Methiocarb sulfone-d3 is the deuterium labeled Methiocarb sulfone[1].
CAS Number
2733969-33-8
UNSPSC
12352005
Target
Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Solubility
10 mM in DMSO
Smiles
O=C(NC([2H])([2H])[2H])OC1=CC(C)=C(S(=O)(C)=O)C(C)=C1
Molecular Formula
C11H12D3NO4S
Molecular Weight
260.32
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-223.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Methiocarb sulfone-d3
CAS Number2733969-33-8
PubChem CID135121336
IUPAC Name(3,5-dimethyl-4-methylsulfonylphenyl) N-(trideuteriomethyl)carbamate
Molecular FormulaC11H15NO4S
Molecular Weight260.33
XLogP1.6
Topological Polar Surface Area80.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count17
Formal Charge0
Complexity361
SMILES
[2H]C([2H])([2H])NC(=O)OC1=CC(=C(C(=C1)C)S(=O)(=O)C)C
InChI
InChI=1S/C11H15NO4S/c1-7-5-9(16-11(13)12-3)6-8(2)10(7)17(4,14)15/h5-6H,1-4H3,(H,12,13)/i3D3
InChIKey
RJBJMKAMQIOAML-HPRDVNIFSA-N
Chemical Structure
2D Structure
2D structure of Methiocarb sulfone-d3
CAS: 2733969-33-8
CID: 135121336
Formula: C11H15NO4S
MW: 260.33
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight260.33
XLogP31.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass260.09100937
Monoisotopic Mass260.09100937
Topological Polar Surface Area80.9 Ų
Heavy Atom Count17
Formal Charge0
Complexity361
Isotope Atom Count3
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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