tert-butyl 4,6-dioxo-1,2-dithia-5,8-diazaspiro[2.5]octane-8-carboxylate

C9H12N2O4S2 — CID 90205644

IUPACtert-butyl 4,6-dioxo-1,2-dithia-5,8-diazaspiro[2.5]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)NC(=O)C12SS2
InChIInChI=1S/C9H12N2O4S2/c1-8(2,3)15-7(14)11-4-5(12)10-6(13)9(11)16-17-9/h4H2,1-3H3,(H,10,12,13)
InChIKeyQXEDPEBMSLEAGU-UHFFFAOYSA-N
MW276.34 g/mol
LogP0.93
Rot. Bonds

About tert-butyl 4,6-dioxo-1,2-dithia-5,8-diazaspiro[2.5]octane-8-carboxylate

tert-butyl 4,6-dioxo-1,2-dithia-5,8-diazaspiro[2.5]octane-8-carboxylate (PubChem CID 90205644) has the molecular formula C9H12N2O4S2 and a molecular weight of 276.34 g/mol. Its IUPAC name is tert-butyl 4,6-dioxo-1,2-dithia-5,8-diazaspiro[2.5]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,6-dioxo-1,2-dithia-5,8-diazaspiro[2.5]octane-8-carboxylate
PubChem CID90205644
Molecular FormulaC9H12N2O4S2
Molecular Weight276.34 g/mol
Exact Mass276.02
IUPAC Nametert-butyl 4,6-dioxo-1,2-dithia-5,8-diazaspiro[2.5]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)NC(=O)C12SS2
InChIInChI=1S/C9H12N2O4S2/c1-8(2,3)15-7(14)11-4-5(12)10-6(13)9(11)16-17-9/h4H2,1-3H3,(H,10,12,13)
InChIKeyQXEDPEBMSLEAGU-UHFFFAOYSA-N
XLogP0.93
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3,5-dioxopiperazine-1-carboxylate;methanol;piperazine-2,6-dione
CID 160911795
(2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopiperidine-2-carboxylic acid
CID 66775083
tert-butyl 6-oxo-1,7-diazaspiro[3.4]octane-1-carboxylate
CID 170907562
tert-butyl 3,5-dioxopiperidine-1-carboxylate;hydrochloride
CID 170354095
tert-butyl 5-oxo-1,4,9-triazaspiro[5.5]undecane-1-carboxylate
CID 67979785
tert-butyl 3,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
CID 130597040
tert-butyl 2-hydroxy-3-oxo-2-(trifluoromethyl)piperazine-1-carboxylate
CID 167723682
4-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-3,3-dimethylpiperazine-2,6-dione
CID 79810820
tert-butyl 4,4-dimethyl-3-oxopiperidine-1-carboxylate
CID 86276531
tert-butyl 2-methyl-4-oxo-2-phenylpyrrolidine-1-carboxylate
CID 86605055
tert-butyl 12-oxo-1,11-diazaspiro[5.6]dodecane-1-carboxylate
CID 139383963
tert-butyl 2-ethoxy-2-methyl-3-oxo-5-(oxomethylidene)piperazine-1-carboxylate
CID 176523151

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,6-dioxo-1,2-dithia-5,8-diazaspiro[2.5]octane-8-carboxylate?
The IUPAC name of tert-butyl 4,6-dioxo-1,2-dithia-5,8-diazaspiro[2.5]octane-8-carboxylate (CID 90205644) is tert-butyl 4,6-dioxo-1,2-dithia-5,8-diazaspiro[2.5]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 4,6-dioxo-1,2-dithia-5,8-diazaspiro[2.5]octane-8-carboxylate?
The canonical SMILES for tert-butyl 4,6-dioxo-1,2-dithia-5,8-diazaspiro[2.5]octane-8-carboxylate is CC(C)(C)OC(=O)N1CC(=O)NC(=O)C12SS2.
What is the InChIKey of tert-butyl 4,6-dioxo-1,2-dithia-5,8-diazaspiro[2.5]octane-8-carboxylate?
The InChIKey is QXEDPEBMSLEAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S2/c1-8(2,3)15-7(14)11-4-5(12)10-6(13)9(11)16-17-9/h4H2,1-3H3,(H,10,12,13).
What are the key properties of tert-butyl 4,6-dioxo-1,2-dithia-5,8-diazaspiro[2.5]octane-8-carboxylate?
tert-butyl 4,6-dioxo-1,2-dithia-5,8-diazaspiro[2.5]octane-8-carboxylate has a molecular weight of 276.34 g/mol, XLogP of 0.93, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,6-dioxo-1,2-dithia-5,8-diazaspiro[2.5]octane-8-carboxylate is sourced from PubChem (CID 90205644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).