1-[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanone

C12H14FNO2S — CID 54976767

IUPAC1-[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanone
SMILESCC(=O)c1cc(F)ccc1N1CCS(=O)CC1
InChIInChI=1S/C12H14FNO2S/c1-9(15)11-8-10(13)2-3-12(11)14-4-6-17(16)7-5-14/h2-3,8H,4-7H2,1H3
InChIKeyZJMOKKORDUKFJF-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.60
Rot. Bonds2

About 1-[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanone

1-[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanone (PubChem CID 54976767) has the molecular formula C12H14FNO2S and a molecular weight of 255.31 g/mol. Its IUPAC name is 1-[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanone
PubChem CID54976767
Molecular FormulaC12H14FNO2S
Molecular Weight255.31 g/mol
Exact Mass255.07
IUPAC Name1-[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanone
SMILESCC(=O)c1cc(F)ccc1N1CCS(=O)CC1
InChIInChI=1S/C12H14FNO2S/c1-9(15)11-8-10(13)2-3-12(11)14-4-6-17(16)7-5-14/h2-3,8H,4-7H2,1H3
InChIKeyZJMOKKORDUKFJF-UHFFFAOYSA-N
XLogP1.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorophenyl]ethanone
CID 43581566
5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)benzenecarboximidamide
CID 63667633
1-[5-fluoro-2-(4-methoxypiperidin-1-yl)phenyl]ethanone
CID 43216546
1-[5-fluoro-2-(3-methylpyrrolidin-1-yl)phenyl]ethanone
CID 61226990
5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)benzonitrile
CID 63667343
1-(4-fluoro-2-pyrrolidin-1-ylphenyl)ethanone
CID 2113330
1-[5-fluoro-2-(4-methylsulfanylazepan-1-yl)phenyl]ethanone
CID 114237162
(1R)-1-[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanamine
CID 63368739
1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-5-fluorophenyl]ethanone
CID 114460199
1-[5-fluoro-2-(3-phenylpyrrolidin-1-yl)phenyl]ethanone
CID 62132108
1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-fluorophenyl]ethanone
CID 63150976
1-(2-acetyl-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690536

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanone?
The IUPAC name of 1-[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanone (CID 54976767) is 1-[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanone.
What is the SMILES notation for 1-[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanone?
The canonical SMILES for 1-[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanone is CC(=O)c1cc(F)ccc1N1CCS(=O)CC1.
What is the InChIKey of 1-[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanone?
The InChIKey is ZJMOKKORDUKFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2S/c1-9(15)11-8-10(13)2-3-12(11)14-4-6-17(16)7-5-14/h2-3,8H,4-7H2,1H3.
What are the key properties of 1-[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanone?
1-[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanone has a molecular weight of 255.31 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanone is sourced from PubChem (CID 54976767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).