2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(2-fluoro-4,6-dimethylphenyl)ethanone

C14H18FNO3S — CID 106883102

IUPAC2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(2-fluoro-4,6-dimethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)CC2CS(=O)(=O)CCN2)c(F)c1
InChIInChI=1S/C14H18FNO3S/c1-9-5-10(2)14(12(15)6-9)13(17)7-11-8-20(18,19)4-3-16-11/h5-6,11,16H,3-4,7-8H2,1-2H3
InChIKeyHXKOZKUTAVNCMP-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.40
Rot. Bonds3

About 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(2-fluoro-4,6-dimethylphenyl)ethanone

2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(2-fluoro-4,6-dimethylphenyl)ethanone (PubChem CID 106883102) has the molecular formula C14H18FNO3S and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(2-fluoro-4,6-dimethylphenyl)ethanone.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(2-fluoro-4,6-dimethylphenyl)ethanone
PubChem CID106883102
Molecular FormulaC14H18FNO3S
Molecular Weight299.37 g/mol
Exact Mass299.10
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(2-fluoro-4,6-dimethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)CC2CS(=O)(=O)CCN2)c(F)c1
InChIInChI=1S/C14H18FNO3S/c1-9-5-10(2)14(12(15)6-9)13(17)7-11-8-20(18,19)4-3-16-11/h5-6,11,16H,3-4,7-8H2,1-2H3
InChIKeyHXKOZKUTAVNCMP-UHFFFAOYSA-N
XLogP1.40
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-fluoro-4,6-dimethylphenyl)-2-pyrrolidin-2-ylethanone
CID 106883000
2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(5-fluoro-2-methylphenyl)ethanone
CID 116595382
2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(2-methylphenyl)ethanone
CID 116595568
2-(4-methylpiperazin-2-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 116920016
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(2,4,5-trifluorophenyl)acetamide
CID 80518211
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(3,4,5-trifluorophenyl)acetamide
CID 80518213
1-(2-fluoro-4,6-dimethylphenyl)propan-1-one
CID 106880723
2-[(3R)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 95970256
1-(5-bromo-2-fluorophenyl)-3-(1,1-dioxo-1,4-thiazinan-3-yl)propan-2-one
CID 116595603
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(3-iodo-4-methylphenyl)acetamide
CID 80519865
N-(3-chloro-4-methylphenyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide
CID 80520493
2-[1-(aminomethyl)cyclobutyl]-1-(2-fluoro-4,6-dimethylphenyl)ethanone
CID 106883115

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(2-fluoro-4,6-dimethylphenyl)ethanone?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(2-fluoro-4,6-dimethylphenyl)ethanone (CID 106883102) is 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(2-fluoro-4,6-dimethylphenyl)ethanone.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(2-fluoro-4,6-dimethylphenyl)ethanone?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(2-fluoro-4,6-dimethylphenyl)ethanone is Cc1cc(C)c(C(=O)CC2CS(=O)(=O)CCN2)c(F)c1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(2-fluoro-4,6-dimethylphenyl)ethanone?
The InChIKey is HXKOZKUTAVNCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3S/c1-9-5-10(2)14(12(15)6-9)13(17)7-11-8-20(18,19)4-3-16-11/h5-6,11,16H,3-4,7-8H2,1-2H3.
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(2-fluoro-4,6-dimethylphenyl)ethanone?
2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(2-fluoro-4,6-dimethylphenyl)ethanone has a molecular weight of 299.37 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(2-fluoro-4,6-dimethylphenyl)ethanone is sourced from PubChem (CID 106883102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).