1-(3,4-difluorophenyl)-2-(1-oxo-1,4-thiazinan-4-yl)ethanone

C12H13F2NO2S — CID 54976721

IUPAC1-(3,4-difluorophenyl)-2-(1-oxo-1,4-thiazinan-4-yl)ethanone
SMILESO=C(CN1CCS(=O)CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C12H13F2NO2S/c13-10-2-1-9(7-11(10)14)12(16)8-15-3-5-18(17)6-4-15/h1-2,7H,3-6,8H2
InChIKeyPRJXWZYNTIXVRV-UHFFFAOYSA-N
MW273.30 g/mol
LogP1.21
Rot. Bonds3

About 1-(3,4-difluorophenyl)-2-(1-oxo-1,4-thiazinan-4-yl)ethanone

1-(3,4-difluorophenyl)-2-(1-oxo-1,4-thiazinan-4-yl)ethanone (PubChem CID 54976721) has the molecular formula C12H13F2NO2S and a molecular weight of 273.30 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-(1-oxo-1,4-thiazinan-4-yl)ethanone.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2-(1-oxo-1,4-thiazinan-4-yl)ethanone
PubChem CID54976721
Molecular FormulaC12H13F2NO2S
Molecular Weight273.30 g/mol
Exact Mass273.06
IUPAC Name1-(3,4-difluorophenyl)-2-(1-oxo-1,4-thiazinan-4-yl)ethanone
SMILESO=C(CN1CCS(=O)CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C12H13F2NO2S/c13-10-2-1-9(7-11(10)14)12(16)8-15-3-5-18(17)6-4-15/h1-2,7H,3-6,8H2
InChIKeyPRJXWZYNTIXVRV-UHFFFAOYSA-N
XLogP1.21
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3,4-difluorophenyl)-2-oxoethyl]piperidin-4-one
CID 62050662
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1-(3,4-difluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
CID 107456968
1-(3,4-difluorophenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone
CID 63634971
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(3,4-difluorophenyl)ethanone
CID 79943652
1-[2-(3,4-difluorophenyl)-2-oxoethyl]pyrrolidin-2-one
CID 62018275
1-[2-(3,4-difluorophenyl)-2-oxoethyl]azepane-2,7-dione
CID 62023044
1-(3,4-difluorophenyl)-3-piperidin-1-ylpropan-1-one
CID 58514245
1-[2-(3,4-difluorophenyl)-2-oxoethyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106319121
2-(4-methylpiperazin-1-yl)-1-(3,4,5-trifluorophenyl)ethanone
CID 170861659
1-(3,4-difluorophenyl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 62036321
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(3,4-difluorophenyl)ethanone
CID 43228918

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-2-(1-oxo-1,4-thiazinan-4-yl)ethanone?
The IUPAC name of 1-(3,4-difluorophenyl)-2-(1-oxo-1,4-thiazinan-4-yl)ethanone (CID 54976721) is 1-(3,4-difluorophenyl)-2-(1-oxo-1,4-thiazinan-4-yl)ethanone.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2-(1-oxo-1,4-thiazinan-4-yl)ethanone?
The canonical SMILES for 1-(3,4-difluorophenyl)-2-(1-oxo-1,4-thiazinan-4-yl)ethanone is O=C(CN1CCS(=O)CC1)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-2-(1-oxo-1,4-thiazinan-4-yl)ethanone?
The InChIKey is PRJXWZYNTIXVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO2S/c13-10-2-1-9(7-11(10)14)12(16)8-15-3-5-18(17)6-4-15/h1-2,7H,3-6,8H2.
What are the key properties of 1-(3,4-difluorophenyl)-2-(1-oxo-1,4-thiazinan-4-yl)ethanone?
1-(3,4-difluorophenyl)-2-(1-oxo-1,4-thiazinan-4-yl)ethanone has a molecular weight of 273.30 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-2-(1-oxo-1,4-thiazinan-4-yl)ethanone is sourced from PubChem (CID 54976721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).