tert-butyl 1,1-dioxo-2-thiophen-2-yl-1,4-thiazinane-4-carboxylate

C13H19NO4S2 — CID 155421482

IUPACtert-butyl 1,1-dioxo-2-thiophen-2-yl-1,4-thiazinane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCS(=O)(=O)C(c2cccs2)C1
InChIInChI=1S/C13H19NO4S2/c1-13(2,3)18-12(15)14-6-8-20(16,17)11(9-14)10-5-4-7-19-10/h4-5,7,11H,6,8-9H2,1-3H3
InChIKeyYTYJEJKFQCRXCC-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.45
Rot. Bonds1

About tert-butyl 1,1-dioxo-2-thiophen-2-yl-1,4-thiazinane-4-carboxylate

tert-butyl 1,1-dioxo-2-thiophen-2-yl-1,4-thiazinane-4-carboxylate (PubChem CID 155421482) has the molecular formula C13H19NO4S2 and a molecular weight of 317.43 g/mol. Its IUPAC name is tert-butyl 1,1-dioxo-2-thiophen-2-yl-1,4-thiazinane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,1-dioxo-2-thiophen-2-yl-1,4-thiazinane-4-carboxylate
PubChem CID155421482
Molecular FormulaC13H19NO4S2
Molecular Weight317.43 g/mol
Exact Mass317.08
IUPAC Nametert-butyl 1,1-dioxo-2-thiophen-2-yl-1,4-thiazinane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCS(=O)(=O)C(c2cccs2)C1
InChIInChI=1S/C13H19NO4S2/c1-13(2,3)18-12(15)14-6-8-20(16,17)11(9-14)10-5-4-7-19-10/h4-5,7,11H,6,8-9H2,1-3H3
InChIKeyYTYJEJKFQCRXCC-UHFFFAOYSA-N
XLogP2.45
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,1-dioxo-2-thiophen-2-yl-1,4-thiazinane-4-carboxylate?
The IUPAC name of tert-butyl 1,1-dioxo-2-thiophen-2-yl-1,4-thiazinane-4-carboxylate (CID 155421482) is tert-butyl 1,1-dioxo-2-thiophen-2-yl-1,4-thiazinane-4-carboxylate.
What is the SMILES notation for tert-butyl 1,1-dioxo-2-thiophen-2-yl-1,4-thiazinane-4-carboxylate?
The canonical SMILES for tert-butyl 1,1-dioxo-2-thiophen-2-yl-1,4-thiazinane-4-carboxylate is CC(C)(C)OC(=O)N1CCS(=O)(=O)C(c2cccs2)C1.
What is the InChIKey of tert-butyl 1,1-dioxo-2-thiophen-2-yl-1,4-thiazinane-4-carboxylate?
The InChIKey is YTYJEJKFQCRXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S2/c1-13(2,3)18-12(15)14-6-8-20(16,17)11(9-14)10-5-4-7-19-10/h4-5,7,11H,6,8-9H2,1-3H3.
What are the key properties of tert-butyl 1,1-dioxo-2-thiophen-2-yl-1,4-thiazinane-4-carboxylate?
tert-butyl 1,1-dioxo-2-thiophen-2-yl-1,4-thiazinane-4-carboxylate has a molecular weight of 317.43 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,1-dioxo-2-thiophen-2-yl-1,4-thiazinane-4-carboxylate is sourced from PubChem (CID 155421482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).