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Thiobencarb-d10

CAT: 0804-HY-129792S-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-129792S-01Size:1 mg
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Description
Thiobencarb-d10 is the deuterium labeled Thiobencarb[1].
CAS Number
1219804-12-2
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(SCC1=CC=C(Cl)C=C1)N(C([2H])([2H])C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])[2H]
Molecular Formula
C12H6D10ClNOS
Molecular Weight
267.84
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019 Feb;53 (2) :211-216.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Thiobencarb-d10 (diethyl-d10)
CAS Number1219804-12-2
PubChem CID131709109
IUPAC NameS-[(4-chlorophenyl)methyl] N,N-bis(1,1,2,2,2-pentadeuterioethyl)carbamothioate
Molecular FormulaC12H16ClNOS
Molecular Weight267.84
XLogP3.4
Topological Polar Surface Area45.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Heavy Atom Count16
Formal Charge0
Complexity213
SMILES
[2H]C([2H])([2H])C([2H])([2H])N(C(=O)SCC1=CC=C(C=C1)Cl)C([2H])([2H])C([2H])([2H])[2H]
InChI
InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3/i1D3,2D3,3D2,4D2
InChIKey
QHTQREMOGMZHJV-MWUKXHIBSA-N
Chemical Structure
2D Structure
2D structure of Thiobencarb-d10 (diethyl-d10)
CAS: 1219804-12-2
CID: 131709109
Formula: C12H16ClNOS
MW: 267.84
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight267.84
XLogP33.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass267.1268805
Monoisotopic Mass267.1268805
Topological Polar Surface Area45.6 Ų
Heavy Atom Count16
Formal Charge0
Complexity213
Isotope Atom Count10
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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