tert-butyl 1-thia-6-azaspiro[2.5]octane-6-carboxylate

C11H19NO2S — CID 18187971

IUPACtert-butyl 1-thia-6-azaspiro[2.5]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CS2
InChIInChI=1S/C11H19NO2S/c1-10(2,3)14-9(13)12-6-4-11(5-7-12)8-15-11/h4-8H2,1-3H3
InChIKeyUDJDJFYVGCOSDZ-UHFFFAOYSA-N
MW229.34 g/mol
LogP2.50
Rot. Bonds

About tert-butyl 1-thia-6-azaspiro[2.5]octane-6-carboxylate

tert-butyl 1-thia-6-azaspiro[2.5]octane-6-carboxylate (PubChem CID 18187971) has the molecular formula C11H19NO2S and a molecular weight of 229.34 g/mol. Its IUPAC name is tert-butyl 1-thia-6-azaspiro[2.5]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-thia-6-azaspiro[2.5]octane-6-carboxylate
PubChem CID18187971
Molecular FormulaC11H19NO2S
Molecular Weight229.34 g/mol
Exact Mass229.11
IUPAC Nametert-butyl 1-thia-6-azaspiro[2.5]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CS2
InChIInChI=1S/C11H19NO2S/c1-10(2,3)14-9(13)12-6-4-11(5-7-12)8-15-11/h4-8H2,1-3H3
InChIKeyUDJDJFYVGCOSDZ-UHFFFAOYSA-N
XLogP2.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-thia-6-azaspiro[2.5]octane-6-carboxylate?
The IUPAC name of tert-butyl 1-thia-6-azaspiro[2.5]octane-6-carboxylate (CID 18187971) is tert-butyl 1-thia-6-azaspiro[2.5]octane-6-carboxylate.
What is the SMILES notation for tert-butyl 1-thia-6-azaspiro[2.5]octane-6-carboxylate?
The canonical SMILES for tert-butyl 1-thia-6-azaspiro[2.5]octane-6-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CS2.
What is the InChIKey of tert-butyl 1-thia-6-azaspiro[2.5]octane-6-carboxylate?
The InChIKey is UDJDJFYVGCOSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2S/c1-10(2,3)14-9(13)12-6-4-11(5-7-12)8-15-11/h4-8H2,1-3H3.
What are the key properties of tert-butyl 1-thia-6-azaspiro[2.5]octane-6-carboxylate?
tert-butyl 1-thia-6-azaspiro[2.5]octane-6-carboxylate has a molecular weight of 229.34 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-thia-6-azaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 18187971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).