2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(5-fluoro-2-methylphenyl)ethanone

C13H16FNO3S — CID 116595382

IUPAC2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(5-fluoro-2-methylphenyl)ethanone
SMILESCc1ccc(F)cc1C(=O)CC1CS(=O)(=O)CCN1
InChIInChI=1S/C13H16FNO3S/c1-9-2-3-10(14)6-12(9)13(16)7-11-8-19(17,18)5-4-15-11/h2-3,6,11,15H,4-5,7-8H2,1H3
InChIKeyAZRZKCKYZMMZEH-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.09
Rot. Bonds3

About 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(5-fluoro-2-methylphenyl)ethanone

2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(5-fluoro-2-methylphenyl)ethanone (PubChem CID 116595382) has the molecular formula C13H16FNO3S and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(5-fluoro-2-methylphenyl)ethanone.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(5-fluoro-2-methylphenyl)ethanone
PubChem CID116595382
Molecular FormulaC13H16FNO3S
Molecular Weight285.34 g/mol
Exact Mass285.08
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(5-fluoro-2-methylphenyl)ethanone
SMILESCc1ccc(F)cc1C(=O)CC1CS(=O)(=O)CCN1
InChIInChI=1S/C13H16FNO3S/c1-9-2-3-10(14)6-12(9)13(16)7-11-8-19(17,18)5-4-15-11/h2-3,6,11,15H,4-5,7-8H2,1H3
InChIKeyAZRZKCKYZMMZEH-UHFFFAOYSA-N
XLogP1.09
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(2-methylphenyl)ethanone
CID 116595568
2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(2-fluoro-4,6-dimethylphenyl)ethanone
CID 106883102
N-(2-chloro-4-fluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide
CID 80519948
2-(1,3-dioxolan-2-yl)-1-(5-fluoro-2-methylphenyl)ethanone
CID 103543669
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-[(1R)-1-(3-fluorophenyl)ethyl]acetamide
CID 81353088
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-[(1S)-1-(3-fluorophenyl)ethyl]acetamide
CID 81353473
N-(3-chloro-4-methylphenyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide
CID 80520493
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(3-iodo-4-methylphenyl)acetamide
CID 80519865
1-(5-fluoro-2-methylphenyl)-2-morpholin-2-ylethanone
CID 116586161
5-fluoro-2-methyl-N-(2-pyrrolidin-2-ylethyl)benzamide
CID 114793819
2-[(3R)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 95970256
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-[2-(3-methylphenyl)ethyl]acetamide
CID 80518129

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(5-fluoro-2-methylphenyl)ethanone?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(5-fluoro-2-methylphenyl)ethanone (CID 116595382) is 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(5-fluoro-2-methylphenyl)ethanone.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(5-fluoro-2-methylphenyl)ethanone?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(5-fluoro-2-methylphenyl)ethanone is Cc1ccc(F)cc1C(=O)CC1CS(=O)(=O)CCN1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(5-fluoro-2-methylphenyl)ethanone?
The InChIKey is AZRZKCKYZMMZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3S/c1-9-2-3-10(14)6-12(9)13(16)7-11-8-19(17,18)5-4-15-11/h2-3,6,11,15H,4-5,7-8H2,1H3.
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(5-fluoro-2-methylphenyl)ethanone?
2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(5-fluoro-2-methylphenyl)ethanone has a molecular weight of 285.34 g/mol, XLogP of 1.09, 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-(5-fluoro-2-methylphenyl)ethanone is sourced from PubChem (CID 116595382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).