1-(1,1-dioxo-1,4-thiazinan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one

C14H18FNO4S — CID 116595369

IUPAC1-(1,1-dioxo-1,4-thiazinan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one
SMILESCOc1ccc(CC(=O)CC2CS(=O)(=O)CCN2)cc1F
InChIInChI=1S/C14H18FNO4S/c1-20-14-3-2-10(7-13(14)15)6-12(17)8-11-9-21(18,19)5-4-16-11/h2-3,7,11,16H,4-6,8-9H2,1H3
InChIKeyHYVZFZHJMHMSRS-UHFFFAOYSA-N
MW315.37 g/mol
LogP0.72
Rot. Bonds5

About 1-(1,1-dioxo-1,4-thiazinan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one

1-(1,1-dioxo-1,4-thiazinan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one (PubChem CID 116595369) has the molecular formula C14H18FNO4S and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-(1,1-dioxo-1,4-thiazinan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one.

Molecular Properties

Compound Name1-(1,1-dioxo-1,4-thiazinan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one
PubChem CID116595369
Molecular FormulaC14H18FNO4S
Molecular Weight315.37 g/mol
Exact Mass315.09
IUPAC Name1-(1,1-dioxo-1,4-thiazinan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one
SMILESCOc1ccc(CC(=O)CC2CS(=O)(=O)CCN2)cc1F
InChIInChI=1S/C14H18FNO4S/c1-20-14-3-2-10(7-13(14)15)6-12(17)8-11-9-21(18,19)5-4-16-11/h2-3,7,11,16H,4-6,8-9H2,1H3
InChIKeyHYVZFZHJMHMSRS-UHFFFAOYSA-N
XLogP0.72
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(1,1-dioxo-1,4-thiazinan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1,4-thiazinan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one?
The IUPAC name of 1-(1,1-dioxo-1,4-thiazinan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one (CID 116595369) is 1-(1,1-dioxo-1,4-thiazinan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one.
What is the SMILES notation for 1-(1,1-dioxo-1,4-thiazinan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one?
The canonical SMILES for 1-(1,1-dioxo-1,4-thiazinan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one is COc1ccc(CC(=O)CC2CS(=O)(=O)CCN2)cc1F.
What is the InChIKey of 1-(1,1-dioxo-1,4-thiazinan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one?
The InChIKey is HYVZFZHJMHMSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4S/c1-20-14-3-2-10(7-13(14)15)6-12(17)8-11-9-21(18,19)5-4-16-11/h2-3,7,11,16H,4-6,8-9H2,1H3.
What are the key properties of 1-(1,1-dioxo-1,4-thiazinan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one?
1-(1,1-dioxo-1,4-thiazinan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one has a molecular weight of 315.37 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-1,4-thiazinan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one is sourced from PubChem (CID 116595369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).