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Disulfiram-d20

CAT: 0572-TRC-D493642-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D493642-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1216403-88-1
Hazard Statement
Harmful if swallowed; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
[2H]C([2H])([2H])C([2H])([2H])N(C(=S)SSC(=S)N(C([2H])([2H])C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])[2H]
Molecular Formula
C10 2H20 N2 S4
Molecular Weight
316.66
InChI
InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3/i1D3,2D3,3D3,4D3,5D2,6D2,7D2,8D2
Additionnal Information
IUPAC name: bis(1,1,2,2,2-pentadeuterioethyl)carbamothioylsulfanyl N,N-bis(1,1,2,2,2-pentadeuterioethyl)carbamodithioate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

bis(1,1,2,2,2-pentadeuterioethyl)carbamothioylsulfanyl N,N-bis(1,1,2,2,2-pentadeuterioethyl)carbamodithioate

See also: Disulfiram (annotation moved to).

CAS Number1216403-88-1
PubChem CID46781408
IUPAC Namebis(1,1,2,2,2-pentadeuterioethyl)carbamothioylsulfanyl N,N-bis(1,1,2,2,2-pentadeuterioethyl)carbamodithioate
Molecular FormulaC10H20N2S4
Molecular Weight316.7
XLogP3.9
Topological Polar Surface Area121
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count16
Formal Charge0
Complexity201
SMILES
[2H]C([2H])([2H])C([2H])([2H])N(C(=S)SSC(=S)N(C([2H])([2H])C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])[2H]
InChI
InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3/i1D3,2D3,3D3,4D3,5D2,6D2,7D2,8D2
InChIKey
AUZONCFQVSMFAP-DEHFLJNXSA-N
Chemical Structure
2D Structure
2D structure of bis(1,1,2,2,2-pentadeuterioethyl)carbamothioylsulfanyl N,N-bis(1,1,2,2,2-pentadeuterioethyl)carbamodithioate
CAS: 1216403-88-1
CID: 46781408
Formula: C10H20N2S4
MW: 316.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight316.7
XLogP33.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass316.17646826
Monoisotopic Mass316.17646826
Topological Polar Surface Area121 Ų
Heavy Atom Count16
Formal Charge0
Complexity201
Isotope Atom Count20
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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