2-benzyl-4-hydroxy-5,6-dimethyl-1-oxo-1,2,6-thiadiazinan-3-one

C12H16N2O3S — CID 58122472

IUPAC2-benzyl-4-hydroxy-5,6-dimethyl-1-oxo-1,2,6-thiadiazinan-3-one
SMILESCC1C(O)C(=O)N(Cc2ccccc2)S(=O)N1C
InChIInChI=1S/C12H16N2O3S/c1-9-11(15)12(16)14(18(17)13(9)2)8-10-6-4-3-5-7-10/h3-7,9,11,15H,8H2,1-2H3
InChIKeyLOYXPSBNFJYJFD-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.29
Rot. Bonds2

About 2-benzyl-4-hydroxy-5,6-dimethyl-1-oxo-1,2,6-thiadiazinan-3-one

2-benzyl-4-hydroxy-5,6-dimethyl-1-oxo-1,2,6-thiadiazinan-3-one (PubChem CID 58122472) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-benzyl-4-hydroxy-5,6-dimethyl-1-oxo-1,2,6-thiadiazinan-3-one.

Molecular Properties

Compound Name2-benzyl-4-hydroxy-5,6-dimethyl-1-oxo-1,2,6-thiadiazinan-3-one
PubChem CID58122472
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name2-benzyl-4-hydroxy-5,6-dimethyl-1-oxo-1,2,6-thiadiazinan-3-one
SMILESCC1C(O)C(=O)N(Cc2ccccc2)S(=O)N1C
InChIInChI=1S/C12H16N2O3S/c1-9-11(15)12(16)14(18(17)13(9)2)8-10-6-4-3-5-7-10/h3-7,9,11,15H,8H2,1-2H3
InChIKeyLOYXPSBNFJYJFD-UHFFFAOYSA-N
XLogP0.29
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-benzyl-4-hydroxy-5,6-dimethyl-1-oxo-1,2,6-thiadiazinan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-hydroxy-5,6-dimethyl-1-oxo-1,2,6-thiadiazinan-3-one?
The IUPAC name of 2-benzyl-4-hydroxy-5,6-dimethyl-1-oxo-1,2,6-thiadiazinan-3-one (CID 58122472) is 2-benzyl-4-hydroxy-5,6-dimethyl-1-oxo-1,2,6-thiadiazinan-3-one.
What is the SMILES notation for 2-benzyl-4-hydroxy-5,6-dimethyl-1-oxo-1,2,6-thiadiazinan-3-one?
The canonical SMILES for 2-benzyl-4-hydroxy-5,6-dimethyl-1-oxo-1,2,6-thiadiazinan-3-one is CC1C(O)C(=O)N(Cc2ccccc2)S(=O)N1C.
What is the InChIKey of 2-benzyl-4-hydroxy-5,6-dimethyl-1-oxo-1,2,6-thiadiazinan-3-one?
The InChIKey is LOYXPSBNFJYJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-9-11(15)12(16)14(18(17)13(9)2)8-10-6-4-3-5-7-10/h3-7,9,11,15H,8H2,1-2H3.
What are the key properties of 2-benzyl-4-hydroxy-5,6-dimethyl-1-oxo-1,2,6-thiadiazinan-3-one?
2-benzyl-4-hydroxy-5,6-dimethyl-1-oxo-1,2,6-thiadiazinan-3-one has a molecular weight of 268.34 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-hydroxy-5,6-dimethyl-1-oxo-1,2,6-thiadiazinan-3-one is sourced from PubChem (CID 58122472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).