5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-3-one

C10H12N2O3S — CID 67121822

IUPAC5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-3-one
SMILESCc1ccc(C2CC(=O)NS(=O)(=O)N2)cc1
InChIInChI=1S/C10H12N2O3S/c1-7-2-4-8(5-3-7)9-6-10(13)12-16(14,15)11-9/h2-5,9,11H,6H2,1H3,(H,12,13)
InChIKeyLYFMRZCJKQVOTO-UHFFFAOYSA-N
MW240.28 g/mol
LogP0.39
Rot. Bonds1

About 5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-3-one

5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-3-one (PubChem CID 67121822) has the molecular formula C10H12N2O3S and a molecular weight of 240.28 g/mol. Its IUPAC name is 5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-3-one.

Molecular Properties

Compound Name5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-3-one
PubChem CID67121822
Molecular FormulaC10H12N2O3S
Molecular Weight240.28 g/mol
Exact Mass240.06
IUPAC Name5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-3-one
SMILESCc1ccc(C2CC(=O)NS(=O)(=O)N2)cc1
InChIInChI=1S/C10H12N2O3S/c1-7-2-4-8(5-3-7)9-6-10(13)12-16(14,15)11-9/h2-5,9,11H,6H2,1H3,(H,12,13)
InChIKeyLYFMRZCJKQVOTO-UHFFFAOYSA-N
XLogP0.39
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-3-one?
The IUPAC name of 5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-3-one (CID 67121822) is 5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-3-one.
What is the SMILES notation for 5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-3-one?
The canonical SMILES for 5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-3-one is Cc1ccc(C2CC(=O)NS(=O)(=O)N2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-3-one?
The InChIKey is LYFMRZCJKQVOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3S/c1-7-2-4-8(5-3-7)9-6-10(13)12-16(14,15)11-9/h2-5,9,11H,6H2,1H3,(H,12,13).
What are the key properties of 5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-3-one?
5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-3-one has a molecular weight of 240.28 g/mol, XLogP of 0.39, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-3-one is sourced from PubChem (CID 67121822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).