1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]propan-1-one

C13H17NO3S — CID 112677314

IUPAC1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]propan-1-one
SMILESCCC(=O)c1ccccc1N1CCS(=O)(=O)CC1
InChIInChI=1S/C13H17NO3S/c1-2-13(15)11-5-3-4-6-12(11)14-7-9-18(16,17)10-8-14/h3-6H,2,7-10H2,1H3
InChIKeyWWKZNHLUUWBCLS-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.51
Rot. Bonds3

About 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]propan-1-one

1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]propan-1-one (PubChem CID 112677314) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]propan-1-one
PubChem CID112677314
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]propan-1-one
SMILESCCC(=O)c1ccccc1N1CCS(=O)(=O)CC1
InChIInChI=1S/C13H17NO3S/c1-2-13(15)11-5-3-4-6-12(11)14-7-9-18(16,17)10-8-14/h3-6H,2,7-10H2,1H3
InChIKeyWWKZNHLUUWBCLS-UHFFFAOYSA-N
XLogP1.51
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]propan-1-one?
The IUPAC name of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]propan-1-one (CID 112677314) is 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]propan-1-one.
What is the SMILES notation for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]propan-1-one?
The canonical SMILES for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]propan-1-one is CCC(=O)c1ccccc1N1CCS(=O)(=O)CC1.
What is the InChIKey of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]propan-1-one?
The InChIKey is WWKZNHLUUWBCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-2-13(15)11-5-3-4-6-12(11)14-7-9-18(16,17)10-8-14/h3-6H,2,7-10H2,1H3.
What are the key properties of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]propan-1-one?
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]propan-1-one has a molecular weight of 267.35 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]propan-1-one is sourced from PubChem (CID 112677314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).