3-(1,1-dioxo-1,4-thiazinan-4-yl)azepan-2-one

C10H18N2O3S — CID 2806252

IUPAC3-(1,1-dioxo-1,4-thiazinan-4-yl)azepan-2-one
SMILESO=C1NCCCCC1N1CCS(=O)(=O)CC1
InChIInChI=1S/C10H18N2O3S/c13-10-9(3-1-2-4-11-10)12-5-7-16(14,15)8-6-12/h9H,1-8H2,(H,11,13)
InChIKeyRGZLNKZCMKZVBR-UHFFFAOYSA-N
MW246.33 g/mol
LogP-0.61
Rot. Bonds1

About 3-(1,1-dioxo-1,4-thiazinan-4-yl)azepan-2-one

3-(1,1-dioxo-1,4-thiazinan-4-yl)azepan-2-one (PubChem CID 2806252) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is 3-(1,1-dioxo-1,4-thiazinan-4-yl)azepan-2-one.

Molecular Properties

Compound Name3-(1,1-dioxo-1,4-thiazinan-4-yl)azepan-2-one
PubChem CID2806252
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC Name3-(1,1-dioxo-1,4-thiazinan-4-yl)azepan-2-one
SMILESO=C1NCCCCC1N1CCS(=O)(=O)CC1
InChIInChI=1S/C10H18N2O3S/c13-10-9(3-1-2-4-11-10)12-5-7-16(14,15)8-6-12/h9H,1-8H2,(H,11,13)
InChIKeyRGZLNKZCMKZVBR-UHFFFAOYSA-N
XLogP-0.61
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-1,4-thiazinan-4-yl)azepan-2-one?
The IUPAC name of 3-(1,1-dioxo-1,4-thiazinan-4-yl)azepan-2-one (CID 2806252) is 3-(1,1-dioxo-1,4-thiazinan-4-yl)azepan-2-one.
What is the SMILES notation for 3-(1,1-dioxo-1,4-thiazinan-4-yl)azepan-2-one?
The canonical SMILES for 3-(1,1-dioxo-1,4-thiazinan-4-yl)azepan-2-one is O=C1NCCCCC1N1CCS(=O)(=O)CC1.
What is the InChIKey of 3-(1,1-dioxo-1,4-thiazinan-4-yl)azepan-2-one?
The InChIKey is RGZLNKZCMKZVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3S/c13-10-9(3-1-2-4-11-10)12-5-7-16(14,15)8-6-12/h9H,1-8H2,(H,11,13).
What are the key properties of 3-(1,1-dioxo-1,4-thiazinan-4-yl)azepan-2-one?
3-(1,1-dioxo-1,4-thiazinan-4-yl)azepan-2-one has a molecular weight of 246.33 g/mol, XLogP of -0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-1,4-thiazinan-4-yl)azepan-2-one is sourced from PubChem (CID 2806252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).