2,2,5,5-tetramethyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]oxolan-3-one

C13H23NO3S — CID 79934376

IUPAC2,2,5,5-tetramethyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]oxolan-3-one
SMILESCC1(C)OC(C)(C)C(CN2CCS(=O)CC2)C1=O
InChIInChI=1S/C13H23NO3S/c1-12(2)10(11(15)13(3,4)17-12)9-14-5-7-18(16)8-6-14/h10H,5-9H2,1-4H3
InChIKeyAQNYIFSKHVFEJV-UHFFFAOYSA-N
MW273.40 g/mol
LogP0.82
Rot. Bonds2

About 2,2,5,5-tetramethyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]oxolan-3-one

2,2,5,5-tetramethyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]oxolan-3-one (PubChem CID 79934376) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 2,2,5,5-tetramethyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]oxolan-3-one.

Molecular Properties

Compound Name2,2,5,5-tetramethyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]oxolan-3-one
PubChem CID79934376
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name2,2,5,5-tetramethyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]oxolan-3-one
SMILESCC1(C)OC(C)(C)C(CN2CCS(=O)CC2)C1=O
InChIInChI=1S/C13H23NO3S/c1-12(2)10(11(15)13(3,4)17-12)9-14-5-7-18(16)8-6-14/h10H,5-9H2,1-4H3
InChIKeyAQNYIFSKHVFEJV-UHFFFAOYSA-N
XLogP0.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,5,5-tetramethyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]oxolan-3-one?
The IUPAC name of 2,2,5,5-tetramethyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]oxolan-3-one (CID 79934376) is 2,2,5,5-tetramethyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]oxolan-3-one.
What is the SMILES notation for 2,2,5,5-tetramethyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]oxolan-3-one?
The canonical SMILES for 2,2,5,5-tetramethyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]oxolan-3-one is CC1(C)OC(C)(C)C(CN2CCS(=O)CC2)C1=O.
What is the InChIKey of 2,2,5,5-tetramethyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]oxolan-3-one?
The InChIKey is AQNYIFSKHVFEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-12(2)10(11(15)13(3,4)17-12)9-14-5-7-18(16)8-6-14/h10H,5-9H2,1-4H3.
What are the key properties of 2,2,5,5-tetramethyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]oxolan-3-one?
2,2,5,5-tetramethyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]oxolan-3-one has a molecular weight of 273.40 g/mol, XLogP of 0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5,5-tetramethyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]oxolan-3-one is sourced from PubChem (CID 79934376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).