2,2,3,3,5,5,6,6-octadeuterio-1,4-thiazinane 1,1-dioxide

C4H9NO2S — CID 162705709

IUPAC2,2,3,3,5,5,6,6-octadeuterio-1,4-thiazinane 1,1-dioxide
SMILES[2H]C1([2H])NC([2H])([2H])C([2H])([2H])S(=O)(=O)C1([2H])[2H]
InChIInChI=1S/C4H9NO2S/c6-8(7)3-1-5-2-4-8/h5H,1-4H2/i1D2,2D2,3D2,4D2
InChIKeyNDOVLWQBFFJETK-SVYQBANQSA-N
MW143.24 g/mol
LogP-1.00
Rot. Bonds

About 2,2,3,3,5,5,6,6-octadeuterio-1,4-thiazinane 1,1-dioxide

2,2,3,3,5,5,6,6-octadeuterio-1,4-thiazinane 1,1-dioxide (PubChem CID 162705709) has the molecular formula C4H9NO2S and a molecular weight of 143.24 g/mol. Its IUPAC name is 2,2,3,3,5,5,6,6-octadeuterio-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name2,2,3,3,5,5,6,6-octadeuterio-1,4-thiazinane 1,1-dioxide
PubChem CID162705709
Molecular FormulaC4H9NO2S
Molecular Weight143.24 g/mol
Exact Mass143.09
IUPAC Name2,2,3,3,5,5,6,6-octadeuterio-1,4-thiazinane 1,1-dioxide
SMILES[2H]C1([2H])NC([2H])([2H])C([2H])([2H])S(=O)(=O)C1([2H])[2H]
InChIInChI=1S/C4H9NO2S/c6-8(7)3-1-5-2-4-8/h5H,1-4H2/i1D2,2D2,3D2,4D2
InChIKeyNDOVLWQBFFJETK-SVYQBANQSA-N
XLogP-1.00
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.24
LogP ≤ 5-1.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,5,5,6,6-octadeuterio-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 2,2,3,3,5,5,6,6-octadeuterio-1,4-thiazinane 1,1-dioxide (CID 162705709) is 2,2,3,3,5,5,6,6-octadeuterio-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 2,2,3,3,5,5,6,6-octadeuterio-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 2,2,3,3,5,5,6,6-octadeuterio-1,4-thiazinane 1,1-dioxide is [2H]C1([2H])NC([2H])([2H])C([2H])([2H])S(=O)(=O)C1([2H])[2H].
What is the InChIKey of 2,2,3,3,5,5,6,6-octadeuterio-1,4-thiazinane 1,1-dioxide?
The InChIKey is NDOVLWQBFFJETK-SVYQBANQSA-N. The full InChI is InChI=1S/C4H9NO2S/c6-8(7)3-1-5-2-4-8/h5H,1-4H2/i1D2,2D2,3D2,4D2.
What are the key properties of 2,2,3,3,5,5,6,6-octadeuterio-1,4-thiazinane 1,1-dioxide?
2,2,3,3,5,5,6,6-octadeuterio-1,4-thiazinane 1,1-dioxide has a molecular weight of 143.24 g/mol, XLogP of -1.00, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,5,5,6,6-octadeuterio-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 162705709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).