7,7-dimethyl-1,1-dioxo-4H-cyclohepta[b][1,4]thiazin-3-one

C11H13NO3S — CID 143253628

IUPAC7,7-dimethyl-1,1-dioxo-4H-cyclohepta[b][1,4]thiazin-3-one
SMILESCC1(C)C=CC2=C(C=C1)S(=O)(=O)CC(=O)N2
InChIInChI=1S/C11H13NO3S/c1-11(2)5-3-8-9(4-6-11)16(14,15)7-10(13)12-8/h3-6H,7H2,1-2H3,(H,12,13)
InChIKeyWZPLCCJTEIMFHT-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.89
Rot. Bonds

About 7,7-dimethyl-1,1-dioxo-4H-cyclohepta[b][1,4]thiazin-3-one

7,7-dimethyl-1,1-dioxo-4H-cyclohepta[b][1,4]thiazin-3-one (PubChem CID 143253628) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 7,7-dimethyl-1,1-dioxo-4H-cyclohepta[b][1,4]thiazin-3-one.

Molecular Properties

Compound Name7,7-dimethyl-1,1-dioxo-4H-cyclohepta[b][1,4]thiazin-3-one
PubChem CID143253628
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name7,7-dimethyl-1,1-dioxo-4H-cyclohepta[b][1,4]thiazin-3-one
SMILESCC1(C)C=CC2=C(C=C1)S(=O)(=O)CC(=O)N2
InChIInChI=1S/C11H13NO3S/c1-11(2)5-3-8-9(4-6-11)16(14,15)7-10(13)12-8/h3-6H,7H2,1-2H3,(H,12,13)
InChIKeyWZPLCCJTEIMFHT-UHFFFAOYSA-N
XLogP0.89
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1,1-dioxo-4H-cyclohepta[b][1,4]thiazin-3-one?
The IUPAC name of 7,7-dimethyl-1,1-dioxo-4H-cyclohepta[b][1,4]thiazin-3-one (CID 143253628) is 7,7-dimethyl-1,1-dioxo-4H-cyclohepta[b][1,4]thiazin-3-one.
What is the SMILES notation for 7,7-dimethyl-1,1-dioxo-4H-cyclohepta[b][1,4]thiazin-3-one?
The canonical SMILES for 7,7-dimethyl-1,1-dioxo-4H-cyclohepta[b][1,4]thiazin-3-one is CC1(C)C=CC2=C(C=C1)S(=O)(=O)CC(=O)N2.
What is the InChIKey of 7,7-dimethyl-1,1-dioxo-4H-cyclohepta[b][1,4]thiazin-3-one?
The InChIKey is WZPLCCJTEIMFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-11(2)5-3-8-9(4-6-11)16(14,15)7-10(13)12-8/h3-6H,7H2,1-2H3,(H,12,13).
What are the key properties of 7,7-dimethyl-1,1-dioxo-4H-cyclohepta[b][1,4]thiazin-3-one?
7,7-dimethyl-1,1-dioxo-4H-cyclohepta[b][1,4]thiazin-3-one has a molecular weight of 239.30 g/mol, XLogP of 0.89, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-1,1-dioxo-4H-cyclohepta[b][1,4]thiazin-3-one is sourced from PubChem (CID 143253628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).