tert-butyl 3-(cyanomethyl)-1,1-dioxo-1,4-thiazinane-4-carboxylate

C11H18N2O4S — CID 84810505

IUPACtert-butyl 3-(cyanomethyl)-1,1-dioxo-1,4-thiazinane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCS(=O)(=O)CC1CC#N
InChIInChI=1S/C11H18N2O4S/c1-11(2,3)17-10(14)13-6-7-18(15,16)8-9(13)4-5-12/h9H,4,6-8H2,1-3H3
InChIKeyJQKLJPJGPUDIQV-UHFFFAOYSA-N
MW274.34 g/mol
LogP0.93
Rot. Bonds1

About tert-butyl 3-(cyanomethyl)-1,1-dioxo-1,4-thiazinane-4-carboxylate

tert-butyl 3-(cyanomethyl)-1,1-dioxo-1,4-thiazinane-4-carboxylate (PubChem CID 84810505) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is tert-butyl 3-(cyanomethyl)-1,1-dioxo-1,4-thiazinane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(cyanomethyl)-1,1-dioxo-1,4-thiazinane-4-carboxylate
PubChem CID84810505
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Nametert-butyl 3-(cyanomethyl)-1,1-dioxo-1,4-thiazinane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCS(=O)(=O)CC1CC#N
InChIInChI=1S/C11H18N2O4S/c1-11(2,3)17-10(14)13-6-7-18(15,16)8-9(13)4-5-12/h9H,4,6-8H2,1-3H3
InChIKeyJQKLJPJGPUDIQV-UHFFFAOYSA-N
XLogP0.93
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-3-(hydroxymethyl)-1,1-dioxo-1,4-thiazinane-4-carboxylate
CID 135240387
tert-butyl 3-formyl-1,1-dioxo-1,4-thiazinane-4-carboxylate
CID 84807201
(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 175829508
4-O-tert-butyl 3-O-methyl (3R)-1,1-dioxo-1,4-thiazinane-3,4-dicarboxylate
CID 97297853
tert-butyl (2R)-2-[(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]pyrrolidine-1-carboxylate
CID 126829237
tert-butyl (3S)-3-(cyanomethyl)-4-methylpiperazine-1-carboxylate
CID 134340317
tert-butyl 2,3-bis(cyanomethyl)piperidine-1-carboxylate
CID 175343955
tert-butyl 2-[[(1,1-dioxothian-4-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 106636999
tert-butyl-[5-(cyanomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-dimethylsilanuide
CID 153112392
tert-butyl (2R)-2-(hydroxymethyl)azetidine-1-carboxylate
CID 11074142
tert-butyl 2-prop-2-ynylpiperazine-1-carboxylate
CID 141100068
tert-butyl 4-(cyanomethyl)-2-phenylpiperidine-1-carboxylate;ethane
CID 144777735

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(cyanomethyl)-1,1-dioxo-1,4-thiazinane-4-carboxylate?
The IUPAC name of tert-butyl 3-(cyanomethyl)-1,1-dioxo-1,4-thiazinane-4-carboxylate (CID 84810505) is tert-butyl 3-(cyanomethyl)-1,1-dioxo-1,4-thiazinane-4-carboxylate.
What is the SMILES notation for tert-butyl 3-(cyanomethyl)-1,1-dioxo-1,4-thiazinane-4-carboxylate?
The canonical SMILES for tert-butyl 3-(cyanomethyl)-1,1-dioxo-1,4-thiazinane-4-carboxylate is CC(C)(C)OC(=O)N1CCS(=O)(=O)CC1CC#N.
What is the InChIKey of tert-butyl 3-(cyanomethyl)-1,1-dioxo-1,4-thiazinane-4-carboxylate?
The InChIKey is JQKLJPJGPUDIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S/c1-11(2,3)17-10(14)13-6-7-18(15,16)8-9(13)4-5-12/h9H,4,6-8H2,1-3H3.
What are the key properties of tert-butyl 3-(cyanomethyl)-1,1-dioxo-1,4-thiazinane-4-carboxylate?
tert-butyl 3-(cyanomethyl)-1,1-dioxo-1,4-thiazinane-4-carboxylate has a molecular weight of 274.34 g/mol, XLogP of 0.93, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(cyanomethyl)-1,1-dioxo-1,4-thiazinane-4-carboxylate is sourced from PubChem (CID 84810505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).