tert-butyl 1-imino-1-oxo-1,4-thiazinane-4-carboxylate

C9H18N2O3S — CID 90140612

IUPACtert-butyl 1-imino-1-oxo-1,4-thiazinane-4-carboxylate
SMILES[H]N=S1(=O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C9H18N2O3S/c1-9(2,3)14-8(12)11-4-6-15(10,13)7-5-11/h10H,4-7H2,1-3H3
InChIKeyYCOLCFXJGBOPGF-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.28
Rot. Bonds

About tert-butyl 1-imino-1-oxo-1,4-thiazinane-4-carboxylate

tert-butyl 1-imino-1-oxo-1,4-thiazinane-4-carboxylate (PubChem CID 90140612) has the molecular formula C9H18N2O3S and a molecular weight of 234.32 g/mol. Its IUPAC name is tert-butyl 1-imino-1-oxo-1,4-thiazinane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-imino-1-oxo-1,4-thiazinane-4-carboxylate
PubChem CID90140612
Molecular FormulaC9H18N2O3S
Molecular Weight234.32 g/mol
Exact Mass234.10
IUPAC Nametert-butyl 1-imino-1-oxo-1,4-thiazinane-4-carboxylate
SMILES[H]N=S1(=O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C9H18N2O3S/c1-9(2,3)14-8(12)11-4-6-15(10,13)7-5-11/h10H,4-7H2,1-3H3
InChIKeyYCOLCFXJGBOPGF-UHFFFAOYSA-N
XLogP1.28
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-imino-1-oxo-1,4-thiazinane-4-carboxylate?
The IUPAC name of tert-butyl 1-imino-1-oxo-1,4-thiazinane-4-carboxylate (CID 90140612) is tert-butyl 1-imino-1-oxo-1,4-thiazinane-4-carboxylate.
What is the SMILES notation for tert-butyl 1-imino-1-oxo-1,4-thiazinane-4-carboxylate?
The canonical SMILES for tert-butyl 1-imino-1-oxo-1,4-thiazinane-4-carboxylate is [H]N=S1(=O)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 1-imino-1-oxo-1,4-thiazinane-4-carboxylate?
The InChIKey is YCOLCFXJGBOPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3S/c1-9(2,3)14-8(12)11-4-6-15(10,13)7-5-11/h10H,4-7H2,1-3H3.
What are the key properties of tert-butyl 1-imino-1-oxo-1,4-thiazinane-4-carboxylate?
tert-butyl 1-imino-1-oxo-1,4-thiazinane-4-carboxylate has a molecular weight of 234.32 g/mol, XLogP of 1.28, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-imino-1-oxo-1,4-thiazinane-4-carboxylate is sourced from PubChem (CID 90140612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).