(1,1,5-trioxo-1,4-thiazinan-3-yl) hydrogen carbonate

C5H7NO6S — CID 67931092

IUPAC(1,1,5-trioxo-1,4-thiazinan-3-yl) hydrogen carbonate
SMILESO=C1CS(=O)(=O)CC(OC(=O)O)N1
InChIInChI=1S/C5H7NO6S/c7-3-1-13(10,11)2-4(6-3)12-5(8)9/h4H,1-2H2,(H,6,7)(H,8,9)
InChIKeyUXPUWNUALTWGFX-UHFFFAOYSA-N
MW209.18 g/mol
LogP-1.45
Rot. Bonds1

About (1,1,5-trioxo-1,4-thiazinan-3-yl) hydrogen carbonate

(1,1,5-trioxo-1,4-thiazinan-3-yl) hydrogen carbonate (PubChem CID 67931092) has the molecular formula C5H7NO6S and a molecular weight of 209.18 g/mol. Its IUPAC name is (1,1,5-trioxo-1,4-thiazinan-3-yl) hydrogen carbonate.

Molecular Properties

Compound Name(1,1,5-trioxo-1,4-thiazinan-3-yl) hydrogen carbonate
PubChem CID67931092
Molecular FormulaC5H7NO6S
Molecular Weight209.18 g/mol
Exact Mass209.00
IUPAC Name(1,1,5-trioxo-1,4-thiazinan-3-yl) hydrogen carbonate
SMILESO=C1CS(=O)(=O)CC(OC(=O)O)N1
InChIInChI=1S/C5H7NO6S/c7-3-1-13(10,11)2-4(6-3)12-5(8)9/h4H,1-2H2,(H,6,7)(H,8,9)
InChIKeyUXPUWNUALTWGFX-UHFFFAOYSA-N
XLogP-1.45
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.18
LogP ≤ 5-1.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1,1,5-trioxo-1,4-thiazinan-3-yl) hydrogen carbonate?
The IUPAC name of (1,1,5-trioxo-1,4-thiazinan-3-yl) hydrogen carbonate (CID 67931092) is (1,1,5-trioxo-1,4-thiazinan-3-yl) hydrogen carbonate.
What is the SMILES notation for (1,1,5-trioxo-1,4-thiazinan-3-yl) hydrogen carbonate?
The canonical SMILES for (1,1,5-trioxo-1,4-thiazinan-3-yl) hydrogen carbonate is O=C1CS(=O)(=O)CC(OC(=O)O)N1.
What is the InChIKey of (1,1,5-trioxo-1,4-thiazinan-3-yl) hydrogen carbonate?
The InChIKey is UXPUWNUALTWGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO6S/c7-3-1-13(10,11)2-4(6-3)12-5(8)9/h4H,1-2H2,(H,6,7)(H,8,9).
What are the key properties of (1,1,5-trioxo-1,4-thiazinan-3-yl) hydrogen carbonate?
(1,1,5-trioxo-1,4-thiazinan-3-yl) hydrogen carbonate has a molecular weight of 209.18 g/mol, XLogP of -1.45, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,5-trioxo-1,4-thiazinan-3-yl) hydrogen carbonate is sourced from PubChem (CID 67931092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).