3-fluoro-4-[1-(1-oxo-1,4-thiazinan-4-yl)ethyl]phenol

C12H16FNO2S — CID 107721024

IUPAC3-fluoro-4-[1-(1-oxo-1,4-thiazinan-4-yl)ethyl]phenol
SMILESCC(c1ccc(O)cc1F)N1CCS(=O)CC1
InChIInChI=1S/C12H16FNO2S/c1-9(14-4-6-17(16)7-5-14)11-3-2-10(15)8-12(11)13/h2-3,8-9,15H,4-7H2,1H3
InChIKeyPLHWKCRROGJSET-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.66
Rot. Bonds2

About 3-fluoro-4-[1-(1-oxo-1,4-thiazinan-4-yl)ethyl]phenol

3-fluoro-4-[1-(1-oxo-1,4-thiazinan-4-yl)ethyl]phenol (PubChem CID 107721024) has the molecular formula C12H16FNO2S and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-fluoro-4-[1-(1-oxo-1,4-thiazinan-4-yl)ethyl]phenol.

Molecular Properties

Compound Name3-fluoro-4-[1-(1-oxo-1,4-thiazinan-4-yl)ethyl]phenol
PubChem CID107721024
Molecular FormulaC12H16FNO2S
Molecular Weight257.33 g/mol
Exact Mass257.09
IUPAC Name3-fluoro-4-[1-(1-oxo-1,4-thiazinan-4-yl)ethyl]phenol
SMILESCC(c1ccc(O)cc1F)N1CCS(=O)CC1
InChIInChI=1S/C12H16FNO2S/c1-9(14-4-6-17(16)7-5-14)11-3-2-10(15)8-12(11)13/h2-3,8-9,15H,4-7H2,1H3
InChIKeyPLHWKCRROGJSET-UHFFFAOYSA-N
XLogP1.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-[1-[4-(2-methylpropyl)piperazin-1-yl]ethyl]phenol
CID 107721087
4-[1-(4-tert-butylazepan-1-yl)ethyl]-3-fluorophenol
CID 107721132
4-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-3-fluorophenol
CID 107720997
4-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-3-fluorophenol
CID 107721149
4-[1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-fluorophenol
CID 107720739
1-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]piperazine
CID 131320342
3-fluoro-4-[1-(2-methylsulfinylethylamino)ethyl]phenol
CID 107715438
1-[1-(2,4-difluorophenyl)ethyl]piperidin-4-ol
CID 110901948
3-fluoro-4-[1-[(3-methyl-2-pyrrolidin-1-ylbutyl)amino]ethyl]phenol
CID 107714678
1-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]ethanol
CID 111114048
4-(1-amino-2-methylpropyl)-3-fluorophenol
CID 55282884
1-[(1S)-1-(2,4-difluorophenyl)ethyl]piperazine;hydrochloride
CID 171162993

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[1-(1-oxo-1,4-thiazinan-4-yl)ethyl]phenol?
The IUPAC name of 3-fluoro-4-[1-(1-oxo-1,4-thiazinan-4-yl)ethyl]phenol (CID 107721024) is 3-fluoro-4-[1-(1-oxo-1,4-thiazinan-4-yl)ethyl]phenol.
What is the SMILES notation for 3-fluoro-4-[1-(1-oxo-1,4-thiazinan-4-yl)ethyl]phenol?
The canonical SMILES for 3-fluoro-4-[1-(1-oxo-1,4-thiazinan-4-yl)ethyl]phenol is CC(c1ccc(O)cc1F)N1CCS(=O)CC1.
What is the InChIKey of 3-fluoro-4-[1-(1-oxo-1,4-thiazinan-4-yl)ethyl]phenol?
The InChIKey is PLHWKCRROGJSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2S/c1-9(14-4-6-17(16)7-5-14)11-3-2-10(15)8-12(11)13/h2-3,8-9,15H,4-7H2,1H3.
What are the key properties of 3-fluoro-4-[1-(1-oxo-1,4-thiazinan-4-yl)ethyl]phenol?
3-fluoro-4-[1-(1-oxo-1,4-thiazinan-4-yl)ethyl]phenol has a molecular weight of 257.33 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[1-(1-oxo-1,4-thiazinan-4-yl)ethyl]phenol is sourced from PubChem (CID 107721024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).