2-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-fluorophenol

C12H16FNO3S — CID 82976686

IUPAC2-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-fluorophenol
SMILESCC(c1ccc(F)cc1O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C12H16FNO3S/c1-9(11-3-2-10(13)8-12(11)15)14-4-6-18(16,17)7-5-14/h2-3,8-9,15H,4-7H2,1H3
InChIKeyJPRAGNPBADUKAP-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.32
Rot. Bonds2

About 2-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-fluorophenol

2-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-fluorophenol (PubChem CID 82976686) has the molecular formula C12H16FNO3S and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-fluorophenol.

Molecular Properties

Compound Name2-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-fluorophenol
PubChem CID82976686
Molecular FormulaC12H16FNO3S
Molecular Weight273.33 g/mol
Exact Mass273.08
IUPAC Name2-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-fluorophenol
SMILESCC(c1ccc(F)cc1O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C12H16FNO3S/c1-9(11-3-2-10(13)8-12(11)15)14-4-6-18(16,17)7-5-14/h2-3,8-9,15H,4-7H2,1H3
InChIKeyJPRAGNPBADUKAP-UHFFFAOYSA-N
XLogP1.32
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-(1-pyrrolidin-1-ylethyl)phenol
CID 82974867
5-fluoro-2-[1-(4-methyl-1,4-diazepan-1-yl)ethyl]phenol
CID 82974158
2-[1-(4-ethyl-4-methylpiperidin-1-yl)ethyl]-5-fluorophenol
CID 82979712
1-[1-(4-fluoro-2-hydroxyphenyl)ethyl]azetidine-3-carboxylic acid
CID 65072301
2-[1-(3,4-dimethoxypyrrolidin-1-yl)ethyl]-5-fluorophenol
CID 103542218
2-[1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-5-fluorophenol
CID 104961921
4-chloro-2-[1-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]phenol
CID 102972079
1-(2,4-difluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 43797028
5-fluoro-2-[1-(2-propan-2-ylpyrrolidin-1-yl)ethyl]phenol
CID 82982794
2-[1-(4-ethyl-3-methylpiperazin-1-yl)ethyl]-5-fluorophenol
CID 82980035
2-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]-5-fluorophenol
CID 82981552
5-fluoro-2-[1-(piperidin-1-ylamino)ethyl]phenol
CID 83007049

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-fluorophenol?
The IUPAC name of 2-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-fluorophenol (CID 82976686) is 2-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-fluorophenol.
What is the SMILES notation for 2-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-fluorophenol?
The canonical SMILES for 2-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-fluorophenol is CC(c1ccc(F)cc1O)N1CCS(=O)(=O)CC1.
What is the InChIKey of 2-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-fluorophenol?
The InChIKey is JPRAGNPBADUKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3S/c1-9(11-3-2-10(13)8-12(11)15)14-4-6-18(16,17)7-5-14/h2-3,8-9,15H,4-7H2,1H3.
What are the key properties of 2-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-fluorophenol?
2-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-fluorophenol has a molecular weight of 273.33 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-fluorophenol is sourced from PubChem (CID 82976686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).