tert-butyl 2-benzyl-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate

C16H20N2O4S — CID 91809737

IUPACtert-butyl 2-benzyl-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate
SMILESCC1=NS(=O)(=O)N(Cc2ccccc2)C=C1C(=O)OC(C)(C)C
InChIInChI=1S/C16H20N2O4S/c1-12-14(15(19)22-16(2,3)4)11-18(23(20,21)17-12)10-13-8-6-5-7-9-13/h5-9,11H,10H2,1-4H3
InChIKeyCEMTYOUYUCRBAX-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.43
Rot. Bonds3

About tert-butyl 2-benzyl-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate

tert-butyl 2-benzyl-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate (PubChem CID 91809737) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is tert-butyl 2-benzyl-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-benzyl-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate
PubChem CID91809737
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Nametert-butyl 2-benzyl-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate
SMILESCC1=NS(=O)(=O)N(Cc2ccccc2)C=C1C(=O)OC(C)(C)C
InChIInChI=1S/C16H20N2O4S/c1-12-14(15(19)22-16(2,3)4)11-18(23(20,21)17-12)10-13-8-6-5-7-9-13/h5-9,11H,10H2,1-4H3
InChIKeyCEMTYOUYUCRBAX-UHFFFAOYSA-N
XLogP2.43
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-benzyl-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate?
The IUPAC name of tert-butyl 2-benzyl-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate (CID 91809737) is tert-butyl 2-benzyl-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-benzyl-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate?
The canonical SMILES for tert-butyl 2-benzyl-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate is CC1=NS(=O)(=O)N(Cc2ccccc2)C=C1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-benzyl-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate?
The InChIKey is CEMTYOUYUCRBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-12-14(15(19)22-16(2,3)4)11-18(23(20,21)17-12)10-13-8-6-5-7-9-13/h5-9,11H,10H2,1-4H3.
What are the key properties of tert-butyl 2-benzyl-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate?
tert-butyl 2-benzyl-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate has a molecular weight of 336.41 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-benzyl-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate is sourced from PubChem (CID 91809737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).