6-methyl-2,2-dioxo-5-propan-2-yloxathiazin-4-one

C7H11NO4S — CID 13341972

IUPAC6-methyl-2,2-dioxo-5-propan-2-yloxathiazin-4-one
SMILESCC1=C(C(C)C)C(=O)NS(=O)(=O)O1
InChIInChI=1S/C7H11NO4S/c1-4(2)6-5(3)12-13(10,11)8-7(6)9/h4H,1-3H3,(H,8,9)
InChIKeyZABVZJRANSRBKA-UHFFFAOYSA-N
MW205.23 g/mol
LogP0.31
Rot. Bonds1

About 6-methyl-2,2-dioxo-5-propan-2-yloxathiazin-4-one

6-methyl-2,2-dioxo-5-propan-2-yloxathiazin-4-one (PubChem CID 13341972) has the molecular formula C7H11NO4S and a molecular weight of 205.23 g/mol. Its IUPAC name is 6-methyl-2,2-dioxo-5-propan-2-yloxathiazin-4-one.

Molecular Properties

Compound Name6-methyl-2,2-dioxo-5-propan-2-yloxathiazin-4-one
PubChem CID13341972
Molecular FormulaC7H11NO4S
Molecular Weight205.23 g/mol
Exact Mass205.04
IUPAC Name6-methyl-2,2-dioxo-5-propan-2-yloxathiazin-4-one
SMILESCC1=C(C(C)C)C(=O)NS(=O)(=O)O1
InChIInChI=1S/C7H11NO4S/c1-4(2)6-5(3)12-13(10,11)8-7(6)9/h4H,1-3H3,(H,8,9)
InChIKeyZABVZJRANSRBKA-UHFFFAOYSA-N
XLogP0.31
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2,2-dioxo-5-propan-2-yloxathiazin-4-one?
The IUPAC name of 6-methyl-2,2-dioxo-5-propan-2-yloxathiazin-4-one (CID 13341972) is 6-methyl-2,2-dioxo-5-propan-2-yloxathiazin-4-one.
What is the SMILES notation for 6-methyl-2,2-dioxo-5-propan-2-yloxathiazin-4-one?
The canonical SMILES for 6-methyl-2,2-dioxo-5-propan-2-yloxathiazin-4-one is CC1=C(C(C)C)C(=O)NS(=O)(=O)O1.
What is the InChIKey of 6-methyl-2,2-dioxo-5-propan-2-yloxathiazin-4-one?
The InChIKey is ZABVZJRANSRBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4S/c1-4(2)6-5(3)12-13(10,11)8-7(6)9/h4H,1-3H3,(H,8,9).
What are the key properties of 6-methyl-2,2-dioxo-5-propan-2-yloxathiazin-4-one?
6-methyl-2,2-dioxo-5-propan-2-yloxathiazin-4-one has a molecular weight of 205.23 g/mol, XLogP of 0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2,2-dioxo-5-propan-2-yloxathiazin-4-one is sourced from PubChem (CID 13341972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).