5-tert-butyl-6,6-dimethyl-1,3,4-oxathiazine 3,3-dioxide

C9H17NO3S — CID 59463901

IUPAC5-tert-butyl-6,6-dimethyl-1,3,4-oxathiazine 3,3-dioxide
SMILESCC(C)(C)C1=NS(=O)(=O)COC1(C)C
InChIInChI=1S/C9H17NO3S/c1-8(2,3)7-9(4,5)13-6-14(11,12)10-7/h6H2,1-5H3
InChIKeyXBCAGCUWCTYXBJ-UHFFFAOYSA-N
MW219.31 g/mol
LogP1.57
Rot. Bonds

About 5-tert-butyl-6,6-dimethyl-1,3,4-oxathiazine 3,3-dioxide

5-tert-butyl-6,6-dimethyl-1,3,4-oxathiazine 3,3-dioxide (PubChem CID 59463901) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 5-tert-butyl-6,6-dimethyl-1,3,4-oxathiazine 3,3-dioxide.

Molecular Properties

Compound Name5-tert-butyl-6,6-dimethyl-1,3,4-oxathiazine 3,3-dioxide
PubChem CID59463901
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name5-tert-butyl-6,6-dimethyl-1,3,4-oxathiazine 3,3-dioxide
SMILESCC(C)(C)C1=NS(=O)(=O)COC1(C)C
InChIInChI=1S/C9H17NO3S/c1-8(2,3)7-9(4,5)13-6-14(11,12)10-7/h6H2,1-5H3
InChIKeyXBCAGCUWCTYXBJ-UHFFFAOYSA-N
XLogP1.57
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-6,6-dimethyl-1,3,4-oxathiazine 3,3-dioxide?
The IUPAC name of 5-tert-butyl-6,6-dimethyl-1,3,4-oxathiazine 3,3-dioxide (CID 59463901) is 5-tert-butyl-6,6-dimethyl-1,3,4-oxathiazine 3,3-dioxide.
What is the SMILES notation for 5-tert-butyl-6,6-dimethyl-1,3,4-oxathiazine 3,3-dioxide?
The canonical SMILES for 5-tert-butyl-6,6-dimethyl-1,3,4-oxathiazine 3,3-dioxide is CC(C)(C)C1=NS(=O)(=O)COC1(C)C.
What is the InChIKey of 5-tert-butyl-6,6-dimethyl-1,3,4-oxathiazine 3,3-dioxide?
The InChIKey is XBCAGCUWCTYXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-8(2,3)7-9(4,5)13-6-14(11,12)10-7/h6H2,1-5H3.
What are the key properties of 5-tert-butyl-6,6-dimethyl-1,3,4-oxathiazine 3,3-dioxide?
5-tert-butyl-6,6-dimethyl-1,3,4-oxathiazine 3,3-dioxide has a molecular weight of 219.31 g/mol, XLogP of 1.57, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-6,6-dimethyl-1,3,4-oxathiazine 3,3-dioxide is sourced from PubChem (CID 59463901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).