1-(2,6-dimethyl-1-oxo-1,4-thiazinan-4-yl)-2,2-difluoro-2-(1-hydroxycyclopentyl)ethanone

C13H21F2NO3S — CID 122158582

IUPAC1-(2,6-dimethyl-1-oxo-1,4-thiazinan-4-yl)-2,2-difluoro-2-(1-hydroxycyclopentyl)ethanone
SMILESCC1CN(C(=O)C(F)(F)C2(O)CCCC2)CC(C)S1=O
InChIInChI=1S/C13H21F2NO3S/c1-9-7-16(8-10(2)20(9)19)11(17)13(14,15)12(18)5-3-4-6-12/h9-10,18H,3-8H2,1-2H3
InChIKeyLLVYMDZGGXYGCK-UHFFFAOYSA-N
MW309.38 g/mol
LogP1.29
Rot. Bonds2

About 1-(2,6-dimethyl-1-oxo-1,4-thiazinan-4-yl)-2,2-difluoro-2-(1-hydroxycyclopentyl)ethanone

1-(2,6-dimethyl-1-oxo-1,4-thiazinan-4-yl)-2,2-difluoro-2-(1-hydroxycyclopentyl)ethanone (PubChem CID 122158582) has the molecular formula C13H21F2NO3S and a molecular weight of 309.38 g/mol. Its IUPAC name is 1-(2,6-dimethyl-1-oxo-1,4-thiazinan-4-yl)-2,2-difluoro-2-(1-hydroxycyclopentyl)ethanone.

Molecular Properties

Compound Name1-(2,6-dimethyl-1-oxo-1,4-thiazinan-4-yl)-2,2-difluoro-2-(1-hydroxycyclopentyl)ethanone
PubChem CID122158582
Molecular FormulaC13H21F2NO3S
Molecular Weight309.38 g/mol
Exact Mass309.12
IUPAC Name1-(2,6-dimethyl-1-oxo-1,4-thiazinan-4-yl)-2,2-difluoro-2-(1-hydroxycyclopentyl)ethanone
SMILESCC1CN(C(=O)C(F)(F)C2(O)CCCC2)CC(C)S1=O
InChIInChI=1S/C13H21F2NO3S/c1-9-7-16(8-10(2)20(9)19)11(17)13(14,15)12(18)5-3-4-6-12/h9-10,18H,3-8H2,1-2H3
InChIKeyLLVYMDZGGXYGCK-UHFFFAOYSA-N
XLogP1.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethyl-1-oxo-1,4-thiazinan-4-yl)-2,2-difluoro-2-(1-hydroxycyclopentyl)ethanone?
The IUPAC name of 1-(2,6-dimethyl-1-oxo-1,4-thiazinan-4-yl)-2,2-difluoro-2-(1-hydroxycyclopentyl)ethanone (CID 122158582) is 1-(2,6-dimethyl-1-oxo-1,4-thiazinan-4-yl)-2,2-difluoro-2-(1-hydroxycyclopentyl)ethanone.
What is the SMILES notation for 1-(2,6-dimethyl-1-oxo-1,4-thiazinan-4-yl)-2,2-difluoro-2-(1-hydroxycyclopentyl)ethanone?
The canonical SMILES for 1-(2,6-dimethyl-1-oxo-1,4-thiazinan-4-yl)-2,2-difluoro-2-(1-hydroxycyclopentyl)ethanone is CC1CN(C(=O)C(F)(F)C2(O)CCCC2)CC(C)S1=O.
What is the InChIKey of 1-(2,6-dimethyl-1-oxo-1,4-thiazinan-4-yl)-2,2-difluoro-2-(1-hydroxycyclopentyl)ethanone?
The InChIKey is LLVYMDZGGXYGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO3S/c1-9-7-16(8-10(2)20(9)19)11(17)13(14,15)12(18)5-3-4-6-12/h9-10,18H,3-8H2,1-2H3.
What are the key properties of 1-(2,6-dimethyl-1-oxo-1,4-thiazinan-4-yl)-2,2-difluoro-2-(1-hydroxycyclopentyl)ethanone?
1-(2,6-dimethyl-1-oxo-1,4-thiazinan-4-yl)-2,2-difluoro-2-(1-hydroxycyclopentyl)ethanone has a molecular weight of 309.38 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethyl-1-oxo-1,4-thiazinan-4-yl)-2,2-difluoro-2-(1-hydroxycyclopentyl)ethanone is sourced from PubChem (CID 122158582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).