1-(3,4-difluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one

C13H15F2NO3S — CID 43797080

IUPAC1-(3,4-difluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
SMILESCC(C(=O)c1ccc(F)c(F)c1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C13H15F2NO3S/c1-9(16-4-6-20(18,19)7-5-16)13(17)10-2-3-11(14)12(15)8-10/h2-3,8-9H,4-7H2,1H3
InChIKeyXBPOXCGAZMEBNZ-UHFFFAOYSA-N
MW303.33 g/mol
LogP1.27
Rot. Bonds3

About 1-(3,4-difluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one

1-(3,4-difluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one (PubChem CID 43797080) has the molecular formula C13H15F2NO3S and a molecular weight of 303.33 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
PubChem CID43797080
Molecular FormulaC13H15F2NO3S
Molecular Weight303.33 g/mol
Exact Mass303.07
IUPAC Name1-(3,4-difluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
SMILESCC(C(=O)c1ccc(F)c(F)c1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C13H15F2NO3S/c1-9(16-4-6-20(18,19)7-5-16)13(17)10-2-3-11(14)12(15)8-10/h2-3,8-9H,4-7H2,1H3
InChIKeyXBPOXCGAZMEBNZ-UHFFFAOYSA-N
XLogP1.27
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one?
The IUPAC name of 1-(3,4-difluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one (CID 43797080) is 1-(3,4-difluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one?
The canonical SMILES for 1-(3,4-difluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one is CC(C(=O)c1ccc(F)c(F)c1)N1CCS(=O)(=O)CC1.
What is the InChIKey of 1-(3,4-difluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one?
The InChIKey is XBPOXCGAZMEBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3S/c1-9(16-4-6-20(18,19)7-5-16)13(17)10-2-3-11(14)12(15)8-10/h2-3,8-9H,4-7H2,1H3.
What are the key properties of 1-(3,4-difluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one?
1-(3,4-difluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one has a molecular weight of 303.33 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one is sourced from PubChem (CID 43797080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).