3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-fluorophenyl)propan-1-one

C13H16FNO3S — CID 43793154

IUPAC3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-fluorophenyl)propan-1-one
SMILESO=C(CCN1CCS(=O)(=O)CC1)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO3S/c14-12-3-1-11(2-4-12)13(16)5-6-15-7-9-19(17,18)10-8-15/h1-4H,5-10H2
InChIKeyXWIOKHCIJJTYDY-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.13
Rot. Bonds4

About 3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-fluorophenyl)propan-1-one

3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-fluorophenyl)propan-1-one (PubChem CID 43793154) has the molecular formula C13H16FNO3S and a molecular weight of 285.34 g/mol. Its IUPAC name is 3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-fluorophenyl)propan-1-one
PubChem CID43793154
Molecular FormulaC13H16FNO3S
Molecular Weight285.34 g/mol
Exact Mass285.08
IUPAC Name3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-fluorophenyl)propan-1-one
SMILESO=C(CCN1CCS(=O)(=O)CC1)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO3S/c14-12-3-1-11(2-4-12)13(16)5-6-15-7-9-19(17,18)10-8-15/h1-4H,5-10H2
InChIKeyXWIOKHCIJJTYDY-UHFFFAOYSA-N
XLogP1.13
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 62619364
1-(4-bromophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 62612808
2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-fluorophenyl)ethanone
CID 43797022
3-(1,1-dioxo-1,4-thiazepan-4-yl)-1-phenylpropan-1-one
CID 113354769
3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1-(4-iodophenyl)propan-1-one;dihydrochloride
CID 10142966
3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)propanoyl]phenyl]propan-1-one;dihydrochloride
CID 52997576
3-[3-(4-fluorophenyl)-3-oxopropyl]-1,3-oxazolidin-2-one
CID 62023163
1-[3-(4-fluorophenyl)-3-oxopropyl]azetidin-2-one
CID 143425472
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)propan-1-one
CID 43793238
1-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 3461738
1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(4-fluorophenyl)propan-2-one
CID 43797036
1-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)butan-1-one;hydrochloride
CID 29733

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-fluorophenyl)propan-1-one?
The IUPAC name of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-fluorophenyl)propan-1-one (CID 43793154) is 3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-fluorophenyl)propan-1-one.
What is the SMILES notation for 3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-fluorophenyl)propan-1-one?
The canonical SMILES for 3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-fluorophenyl)propan-1-one is O=C(CCN1CCS(=O)(=O)CC1)c1ccc(F)cc1.
What is the InChIKey of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-fluorophenyl)propan-1-one?
The InChIKey is XWIOKHCIJJTYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3S/c14-12-3-1-11(2-4-12)13(16)5-6-15-7-9-19(17,18)10-8-15/h1-4H,5-10H2.
What are the key properties of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-fluorophenyl)propan-1-one?
3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-fluorophenyl)propan-1-one has a molecular weight of 285.34 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-fluorophenyl)propan-1-one is sourced from PubChem (CID 43793154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).