tert-butyl 3-formyl-1,1-dioxo-1,4-thiazinane-4-carboxylate

C10H17NO5S — CID 84807201

IUPACtert-butyl 3-formyl-1,1-dioxo-1,4-thiazinane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCS(=O)(=O)CC1C=O
InChIInChI=1S/C10H17NO5S/c1-10(2,3)16-9(13)11-4-5-17(14,15)7-8(11)6-12/h6,8H,4-5,7H2,1-3H3
InChIKeyHJKVKGMGKOAHNL-UHFFFAOYSA-N
MW263.31 g/mol
LogP0.22
Rot. Bonds1

About tert-butyl 3-formyl-1,1-dioxo-1,4-thiazinane-4-carboxylate

tert-butyl 3-formyl-1,1-dioxo-1,4-thiazinane-4-carboxylate (PubChem CID 84807201) has the molecular formula C10H17NO5S and a molecular weight of 263.31 g/mol. Its IUPAC name is tert-butyl 3-formyl-1,1-dioxo-1,4-thiazinane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-formyl-1,1-dioxo-1,4-thiazinane-4-carboxylate
PubChem CID84807201
Molecular FormulaC10H17NO5S
Molecular Weight263.31 g/mol
Exact Mass263.08
IUPAC Nametert-butyl 3-formyl-1,1-dioxo-1,4-thiazinane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCS(=O)(=O)CC1C=O
InChIInChI=1S/C10H17NO5S/c1-10(2,3)16-9(13)11-4-5-17(14,15)7-8(11)6-12/h6,8H,4-5,7H2,1-3H3
InChIKeyHJKVKGMGKOAHNL-UHFFFAOYSA-N
XLogP0.22
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl 3-formyl-1,1-dioxo-1,4-thiazinane-4-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl (3S)-3-(hydroxymethyl)-1,1-dioxo-1,4-thiazinane-4-carboxylate
CID 135240387
4-O-tert-butyl 3-O-methyl (3R)-1,1-dioxo-1,4-thiazinane-3,4-dicarboxylate
CID 97297853
tert-butyl 3-(cyanomethyl)-1,1-dioxo-1,4-thiazinane-4-carboxylate
CID 84810505
tert-butyl 2-formylpiperidine-1-carboxylate;ethane
CID 145071320
tert-butyl 2-formyl-4-oxopyrrolidine-1-carboxylate
CID 130250817
tert-butyl (2S)-2-formyl-4-methylpyrrolidine-1-carboxylate
CID 86679299
(1-deuterio-2-methylpropan-2-yl) (2S)-2-formylpyrrolidine-1-carboxylate
CID 141124477
tert-butyl (4S)-4-fluoro-2-formylpyrrolidine-1-carboxylate
CID 154003917
tert-butyl 2-formyl-4-hydroxypyrrolidine-1-carboxylate;methanol
CID 143021832
tert-butyl (2R,4S)-4-fluoro-2-formylpyrrolidine-1-carboxylate
CID 86614993
tert-butyl (2R)-2-[(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]pyrrolidine-1-carboxylate
CID 126829237
tert-butyl 2-formylpiperidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;methane
CID 160782701

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-formyl-1,1-dioxo-1,4-thiazinane-4-carboxylate?
The IUPAC name of tert-butyl 3-formyl-1,1-dioxo-1,4-thiazinane-4-carboxylate (CID 84807201) is tert-butyl 3-formyl-1,1-dioxo-1,4-thiazinane-4-carboxylate.
What is the SMILES notation for tert-butyl 3-formyl-1,1-dioxo-1,4-thiazinane-4-carboxylate?
The canonical SMILES for tert-butyl 3-formyl-1,1-dioxo-1,4-thiazinane-4-carboxylate is CC(C)(C)OC(=O)N1CCS(=O)(=O)CC1C=O.
What is the InChIKey of tert-butyl 3-formyl-1,1-dioxo-1,4-thiazinane-4-carboxylate?
The InChIKey is HJKVKGMGKOAHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO5S/c1-10(2,3)16-9(13)11-4-5-17(14,15)7-8(11)6-12/h6,8H,4-5,7H2,1-3H3.
What are the key properties of tert-butyl 3-formyl-1,1-dioxo-1,4-thiazinane-4-carboxylate?
tert-butyl 3-formyl-1,1-dioxo-1,4-thiazinane-4-carboxylate has a molecular weight of 263.31 g/mol, XLogP of 0.22, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-formyl-1,1-dioxo-1,4-thiazinane-4-carboxylate is sourced from PubChem (CID 84807201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).