1,1-dioxo-2-phenacyl-1,3,4-thiadiazinan-5-one

C11H12N2O4S — CID 121221507

IUPAC1,1-dioxo-2-phenacyl-1,3,4-thiadiazinan-5-one
SMILESO=C1CS(=O)(=O)C(CC(=O)c2ccccc2)NN1
InChIInChI=1S/C11H12N2O4S/c14-9(8-4-2-1-3-5-8)6-11-13-12-10(15)7-18(11,16)17/h1-5,11,13H,6-7H2,(H,12,15)
InChIKeyNRLKQUBHKUJLDC-UHFFFAOYSA-N
MW268.29 g/mol
LogP-0.37
Rot. Bonds3

About 1,1-dioxo-2-phenacyl-1,3,4-thiadiazinan-5-one

1,1-dioxo-2-phenacyl-1,3,4-thiadiazinan-5-one (PubChem CID 121221507) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is 1,1-dioxo-2-phenacyl-1,3,4-thiadiazinan-5-one.

Molecular Properties

Compound Name1,1-dioxo-2-phenacyl-1,3,4-thiadiazinan-5-one
PubChem CID121221507
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name1,1-dioxo-2-phenacyl-1,3,4-thiadiazinan-5-one
SMILESO=C1CS(=O)(=O)C(CC(=O)c2ccccc2)NN1
InChIInChI=1S/C11H12N2O4S/c14-9(8-4-2-1-3-5-8)6-11-13-12-10(15)7-18(11,16)17/h1-5,11,13H,6-7H2,(H,12,15)
InChIKeyNRLKQUBHKUJLDC-UHFFFAOYSA-N
XLogP-0.37
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-phenacyl-1,3,4-thiadiazinan-5-one?
The IUPAC name of 1,1-dioxo-2-phenacyl-1,3,4-thiadiazinan-5-one (CID 121221507) is 1,1-dioxo-2-phenacyl-1,3,4-thiadiazinan-5-one.
What is the SMILES notation for 1,1-dioxo-2-phenacyl-1,3,4-thiadiazinan-5-one?
The canonical SMILES for 1,1-dioxo-2-phenacyl-1,3,4-thiadiazinan-5-one is O=C1CS(=O)(=O)C(CC(=O)c2ccccc2)NN1.
What is the InChIKey of 1,1-dioxo-2-phenacyl-1,3,4-thiadiazinan-5-one?
The InChIKey is NRLKQUBHKUJLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c14-9(8-4-2-1-3-5-8)6-11-13-12-10(15)7-18(11,16)17/h1-5,11,13H,6-7H2,(H,12,15).
What are the key properties of 1,1-dioxo-2-phenacyl-1,3,4-thiadiazinan-5-one?
1,1-dioxo-2-phenacyl-1,3,4-thiadiazinan-5-one has a molecular weight of 268.29 g/mol, XLogP of -0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-phenacyl-1,3,4-thiadiazinan-5-one is sourced from PubChem (CID 121221507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).