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

C12H14N2O4S — CID 121001835

IUPAC2-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1,3,4-thiadiazinan-5-one
SMILESCc1ccc(C(=O)CC2NNC(=O)CS2(=O)=O)cc1
InChIInChI=1S/C12H14N2O4S/c1-8-2-4-9(5-3-8)10(15)6-12-14-13-11(16)7-19(12,17)18/h2-5,12,14H,6-7H2,1H3,(H,13,16)
InChIKeyRIHRTKQBUGHYRW-UHFFFAOYSA-N
MW282.32 g/mol
LogP-0.06
Rot. Bonds3

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

2-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1,3,4-thiadiazinan-5-one (PubChem CID 121001835) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1,3,4-thiadiazinan-5-one.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1,3,4-thiadiazinan-5-one
PubChem CID121001835
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name2-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1,3,4-thiadiazinan-5-one
SMILESCc1ccc(C(=O)CC2NNC(=O)CS2(=O)=O)cc1
InChIInChI=1S/C12H14N2O4S/c1-8-2-4-9(5-3-8)10(15)6-12-14-13-11(16)7-19(12,17)18/h2-5,12,14H,6-7H2,1H3,(H,13,16)
InChIKeyRIHRTKQBUGHYRW-UHFFFAOYSA-N
XLogP-0.06
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1,3,4-thiadiazinan-5-one?
The IUPAC name of 2-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1,3,4-thiadiazinan-5-one (CID 121001835) is 2-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1,3,4-thiadiazinan-5-one.
What is the SMILES notation for 2-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1,3,4-thiadiazinan-5-one?
The canonical SMILES for 2-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1,3,4-thiadiazinan-5-one is Cc1ccc(C(=O)CC2NNC(=O)CS2(=O)=O)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1,3,4-thiadiazinan-5-one?
The InChIKey is RIHRTKQBUGHYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-8-2-4-9(5-3-8)10(15)6-12-14-13-11(16)7-19(12,17)18/h2-5,12,14H,6-7H2,1H3,(H,13,16).
What are the key properties of 2-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1,3,4-thiadiazinan-5-one?
2-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1,3,4-thiadiazinan-5-one has a molecular weight of 282.32 g/mol, XLogP of -0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1,3,4-thiadiazinan-5-one is sourced from PubChem (CID 121001835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).