Tert-butyl 1,1-dioxo-1lambda6-thiomorpholine-4-carboxylate

C9H17NO4S — CID 21949260

IUPACtert-butyl 1,1-dioxo-1,4-thiazinane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C9H17NO4S/c1-9(2,3)14-8(11)10-4-6-15(12,13)7-5-10/h4-7H2,1-3H3
InChIKeyUPIBPNFZLMUGQX-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.30
Rot. Bonds2

About Tert-butyl 1,1-dioxo-1lambda6-thiomorpholine-4-carboxylate

Tert-butyl 1,1-dioxo-1lambda6-thiomorpholine-4-carboxylate (PubChem CID 21949260) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is tert-butyl 1,1-dioxo-1,4-thiazinane-4-carboxylate.

Molecular Properties

Compound NameTert-butyl 1,1-dioxo-1lambda6-thiomorpholine-4-carboxylate
PubChem CID21949260
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Nametert-butyl 1,1-dioxo-1,4-thiazinane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C9H17NO4S/c1-9(2,3)14-8(11)10-4-6-15(12,13)7-5-10/h4-7H2,1-3H3
InChIKeyUPIBPNFZLMUGQX-UHFFFAOYSA-N
XLogP0.30
TPSA72.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity322

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Thiomorpholine, N-BOC protected
CID 21949316
Tert-butyl 1-imino-1-oxo-1lambda6-thiomorpholine-4-carboxylate
CID 90140612
Tert-butyl 4-(2-sulfamoylethyl)piperazine-1-carboxylate
CID 54595725
Tert-butyl thiomorpholine-4-carboxylate 1-oxide
CID 23521539
tert-Butyl 4-(chlorosulfonyl)piperidine-1-carboxylate
CID 45789737
tert-Butyl 4-(1-propanesulfonyl)piperazin-1-carboxylate
CID 46743467
1-Piperidinecarboxylic acid, 3-(chlorosulfonyl)-, 1,1-dimethylethyl ester
CID 72213028
4-((Tert-butoxy)carbonyl)-1,1-dioxo-1lambda6-thiomorpholine-2-carboxylic acid
CID 132327115
Tert-butyl 4-(1,1-dioxidothietan-3-yl)piperazine-1-carboxylate
CID 21060000
Tert-butyl 2-(2-aminoethyl)-1,1-dioxo-1lambda6-thiomorpholine-4-carboxylate
CID 84811399
Tert-butyl 1-imino-2,2-dimethyl-1-oxo-1lambda6-thiomorpholine-4-carboxylate
CID 146082089
tert-butyl N-ethyl-N-(2-(fluorosulfonyl)ethyl)carbamate
CID 165869397

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 1,1-dioxo-1lambda6-thiomorpholine-4-carboxylate?
The IUPAC name of Tert-butyl 1,1-dioxo-1lambda6-thiomorpholine-4-carboxylate (CID 21949260) is tert-butyl 1,1-dioxo-1,4-thiazinane-4-carboxylate.
What is the SMILES notation for Tert-butyl 1,1-dioxo-1lambda6-thiomorpholine-4-carboxylate?
The canonical SMILES for Tert-butyl 1,1-dioxo-1lambda6-thiomorpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCS(=O)(=O)CC1.
What is the InChIKey of Tert-butyl 1,1-dioxo-1lambda6-thiomorpholine-4-carboxylate?
The InChIKey is UPIBPNFZLMUGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-9(2,3)14-8(11)10-4-6-15(12,13)7-5-10/h4-7H2,1-3H3.
What are the key properties of Tert-butyl 1,1-dioxo-1lambda6-thiomorpholine-4-carboxylate?
Tert-butyl 1,1-dioxo-1lambda6-thiomorpholine-4-carboxylate has a molecular weight of 235.30 g/mol, XLogP of 0.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 1,1-dioxo-1lambda6-thiomorpholine-4-carboxylate is sourced from PubChem (CID 21949260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).