4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2,2,5,5-tetramethyloxolan-3-one

C13H23NO4S — CID 79933766

IUPAC4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2,2,5,5-tetramethyloxolan-3-one
SMILESCC1(C)OC(C)(C)C(CN2CCS(=O)(=O)CC2)C1=O
InChIInChI=1S/C13H23NO4S/c1-12(2)10(11(15)13(3,4)18-12)9-14-5-7-19(16,17)8-6-14/h10H,5-9H2,1-4H3
InChIKeyUJRCLGGDGOBBOR-UHFFFAOYSA-N
MW289.40 g/mol
LogP0.49
Rot. Bonds2

About 4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2,2,5,5-tetramethyloxolan-3-one

4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2,2,5,5-tetramethyloxolan-3-one (PubChem CID 79933766) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is 4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2,2,5,5-tetramethyloxolan-3-one.

Molecular Properties

Compound Name4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2,2,5,5-tetramethyloxolan-3-one
PubChem CID79933766
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Name4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2,2,5,5-tetramethyloxolan-3-one
SMILESCC1(C)OC(C)(C)C(CN2CCS(=O)(=O)CC2)C1=O
InChIInChI=1S/C13H23NO4S/c1-12(2)10(11(15)13(3,4)18-12)9-14-5-7-19(16,17)8-6-14/h10H,5-9H2,1-4H3
InChIKeyUJRCLGGDGOBBOR-UHFFFAOYSA-N
XLogP0.49
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2,2,5,5-tetramethyloxolan-3-one?
The IUPAC name of 4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2,2,5,5-tetramethyloxolan-3-one (CID 79933766) is 4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2,2,5,5-tetramethyloxolan-3-one.
What is the SMILES notation for 4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2,2,5,5-tetramethyloxolan-3-one?
The canonical SMILES for 4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2,2,5,5-tetramethyloxolan-3-one is CC1(C)OC(C)(C)C(CN2CCS(=O)(=O)CC2)C1=O.
What is the InChIKey of 4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2,2,5,5-tetramethyloxolan-3-one?
The InChIKey is UJRCLGGDGOBBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4S/c1-12(2)10(11(15)13(3,4)18-12)9-14-5-7-19(16,17)8-6-14/h10H,5-9H2,1-4H3.
What are the key properties of 4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2,2,5,5-tetramethyloxolan-3-one?
4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2,2,5,5-tetramethyloxolan-3-one has a molecular weight of 289.40 g/mol, XLogP of 0.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2,2,5,5-tetramethyloxolan-3-one is sourced from PubChem (CID 79933766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).