2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(4-propoxyphenyl)ethanone

C15H21NO4S — CID 116595481

IUPAC2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(4-propoxyphenyl)ethanone
SMILESCCCOc1ccc(C(=O)CC2CS(=O)(=O)CCN2)cc1
InChIInChI=1S/C15H21NO4S/c1-2-8-20-14-5-3-12(4-6-14)15(17)10-13-11-21(18,19)9-7-16-13/h3-6,13,16H,2,7-11H2,1H3
InChIKeySRZZNDMLXYJTPL-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.43
Rot. Bonds6

About 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(4-propoxyphenyl)ethanone

2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(4-propoxyphenyl)ethanone (PubChem CID 116595481) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(4-propoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(4-propoxyphenyl)ethanone
PubChem CID116595481
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(4-propoxyphenyl)ethanone
SMILESCCCOc1ccc(C(=O)CC2CS(=O)(=O)CCN2)cc1
InChIInChI=1S/C15H21NO4S/c1-2-8-20-14-5-3-12(4-6-14)15(17)10-13-11-21(18,19)9-7-16-13/h3-6,13,16H,2,7-11H2,1H3
InChIKeySRZZNDMLXYJTPL-UHFFFAOYSA-N
XLogP1.43
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(4-propoxyphenyl)ethanone?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(4-propoxyphenyl)ethanone (CID 116595481) is 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(4-propoxyphenyl)ethanone.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(4-propoxyphenyl)ethanone?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(4-propoxyphenyl)ethanone is CCCOc1ccc(C(=O)CC2CS(=O)(=O)CCN2)cc1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(4-propoxyphenyl)ethanone?
The InChIKey is SRZZNDMLXYJTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-2-8-20-14-5-3-12(4-6-14)15(17)10-13-11-21(18,19)9-7-16-13/h3-6,13,16H,2,7-11H2,1H3.
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(4-propoxyphenyl)ethanone?
2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(4-propoxyphenyl)ethanone has a molecular weight of 311.40 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(4-propoxyphenyl)ethanone is sourced from PubChem (CID 116595481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).