tert-butyl 1,1-dioxo-1,2,5-thiadiazinane-5-carboxylate

C8H16N2O4S — CID 58738073

IUPACtert-butyl 1,1-dioxo-1,2,5-thiadiazinane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNS(=O)(=O)C1
InChIInChI=1S/C8H16N2O4S/c1-8(2,3)14-7(11)10-5-4-9-15(12,13)6-10/h9H,4-6H2,1-3H3
InChIKeyICPXJPOBWGEBNQ-UHFFFAOYSA-N
MW236.29 g/mol
LogP0.11
Rot. Bonds

About tert-butyl 1,1-dioxo-1,2,5-thiadiazinane-5-carboxylate

tert-butyl 1,1-dioxo-1,2,5-thiadiazinane-5-carboxylate (PubChem CID 58738073) has the molecular formula C8H16N2O4S and a molecular weight of 236.29 g/mol. Its IUPAC name is tert-butyl 1,1-dioxo-1,2,5-thiadiazinane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,1-dioxo-1,2,5-thiadiazinane-5-carboxylate
PubChem CID58738073
Molecular FormulaC8H16N2O4S
Molecular Weight236.29 g/mol
Exact Mass236.08
IUPAC Nametert-butyl 1,1-dioxo-1,2,5-thiadiazinane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNS(=O)(=O)C1
InChIInChI=1S/C8H16N2O4S/c1-8(2,3)14-7(11)10-5-4-9-15(12,13)6-10/h9H,4-6H2,1-3H3
InChIKeyICPXJPOBWGEBNQ-UHFFFAOYSA-N
XLogP0.11
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,1-dioxo-1,2,5-thiadiazinane-5-carboxylate?
The IUPAC name of tert-butyl 1,1-dioxo-1,2,5-thiadiazinane-5-carboxylate (CID 58738073) is tert-butyl 1,1-dioxo-1,2,5-thiadiazinane-5-carboxylate.
What is the SMILES notation for tert-butyl 1,1-dioxo-1,2,5-thiadiazinane-5-carboxylate?
The canonical SMILES for tert-butyl 1,1-dioxo-1,2,5-thiadiazinane-5-carboxylate is CC(C)(C)OC(=O)N1CCNS(=O)(=O)C1.
What is the InChIKey of tert-butyl 1,1-dioxo-1,2,5-thiadiazinane-5-carboxylate?
The InChIKey is ICPXJPOBWGEBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O4S/c1-8(2,3)14-7(11)10-5-4-9-15(12,13)6-10/h9H,4-6H2,1-3H3.
What are the key properties of tert-butyl 1,1-dioxo-1,2,5-thiadiazinane-5-carboxylate?
tert-butyl 1,1-dioxo-1,2,5-thiadiazinane-5-carboxylate has a molecular weight of 236.29 g/mol, XLogP of 0.11, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,1-dioxo-1,2,5-thiadiazinane-5-carboxylate is sourced from PubChem (CID 58738073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).