2-[2-(4-chlorophenyl)-2-oxoethyl]-1,1-dioxo-1,3,4-thiadiazinan-5-one

C11H11ClN2O4S — CID 121224504

IUPAC2-[2-(4-chlorophenyl)-2-oxoethyl]-1,1-dioxo-1,3,4-thiadiazinan-5-one
SMILESO=C1CS(=O)(=O)C(CC(=O)c2ccc(Cl)cc2)NN1
InChIInChI=1S/C11H11ClN2O4S/c12-8-3-1-7(2-4-8)9(15)5-11-14-13-10(16)6-19(11,17)18/h1-4,11,14H,5-6H2,(H,13,16)
InChIKeyWLAXDLFUYWCLFH-UHFFFAOYSA-N
MW302.74 g/mol
LogP0.29
Rot. Bonds3

About 2-[2-(4-chlorophenyl)-2-oxoethyl]-1,1-dioxo-1,3,4-thiadiazinan-5-one

2-[2-(4-chlorophenyl)-2-oxoethyl]-1,1-dioxo-1,3,4-thiadiazinan-5-one (PubChem CID 121224504) has the molecular formula C11H11ClN2O4S and a molecular weight of 302.74 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-oxoethyl]-1,1-dioxo-1,3,4-thiadiazinan-5-one.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-oxoethyl]-1,1-dioxo-1,3,4-thiadiazinan-5-one
PubChem CID121224504
Molecular FormulaC11H11ClN2O4S
Molecular Weight302.74 g/mol
Exact Mass302.01
IUPAC Name2-[2-(4-chlorophenyl)-2-oxoethyl]-1,1-dioxo-1,3,4-thiadiazinan-5-one
SMILESO=C1CS(=O)(=O)C(CC(=O)c2ccc(Cl)cc2)NN1
InChIInChI=1S/C11H11ClN2O4S/c12-8-3-1-7(2-4-8)9(15)5-11-14-13-10(16)6-19(11,17)18/h1-4,11,14H,5-6H2,(H,13,16)
InChIKeyWLAXDLFUYWCLFH-UHFFFAOYSA-N
XLogP0.29
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.74
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]-1,1-dioxo-1,3,4-thiadiazinan-5-one?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]-1,1-dioxo-1,3,4-thiadiazinan-5-one (CID 121224504) is 2-[2-(4-chlorophenyl)-2-oxoethyl]-1,1-dioxo-1,3,4-thiadiazinan-5-one.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-oxoethyl]-1,1-dioxo-1,3,4-thiadiazinan-5-one?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-oxoethyl]-1,1-dioxo-1,3,4-thiadiazinan-5-one is O=C1CS(=O)(=O)C(CC(=O)c2ccc(Cl)cc2)NN1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-oxoethyl]-1,1-dioxo-1,3,4-thiadiazinan-5-one?
The InChIKey is WLAXDLFUYWCLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O4S/c12-8-3-1-7(2-4-8)9(15)5-11-14-13-10(16)6-19(11,17)18/h1-4,11,14H,5-6H2,(H,13,16).
What are the key properties of 2-[2-(4-chlorophenyl)-2-oxoethyl]-1,1-dioxo-1,3,4-thiadiazinan-5-one?
2-[2-(4-chlorophenyl)-2-oxoethyl]-1,1-dioxo-1,3,4-thiadiazinan-5-one has a molecular weight of 302.74 g/mol, XLogP of 0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-oxoethyl]-1,1-dioxo-1,3,4-thiadiazinan-5-one is sourced from PubChem (CID 121224504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).