tert-butyl 3-oxo-6,10-dithia-2-azaspiro[4.5]decane-2-carboxylate

C12H19NO3S2 — CID 87566286

IUPACtert-butyl 3-oxo-6,10-dithia-2-azaspiro[4.5]decane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC1=O)SCCCS2
InChIInChI=1S/C12H19NO3S2/c1-11(2,3)16-10(15)13-8-12(7-9(13)14)17-5-4-6-18-12/h4-8H2,1-3H3
InChIKeyHUVWPELVZOYDTD-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.72
Rot. Bonds

About tert-butyl 3-oxo-6,10-dithia-2-azaspiro[4.5]decane-2-carboxylate

tert-butyl 3-oxo-6,10-dithia-2-azaspiro[4.5]decane-2-carboxylate (PubChem CID 87566286) has the molecular formula C12H19NO3S2 and a molecular weight of 289.42 g/mol. Its IUPAC name is tert-butyl 3-oxo-6,10-dithia-2-azaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxo-6,10-dithia-2-azaspiro[4.5]decane-2-carboxylate
PubChem CID87566286
Molecular FormulaC12H19NO3S2
Molecular Weight289.42 g/mol
Exact Mass289.08
IUPAC Nametert-butyl 3-oxo-6,10-dithia-2-azaspiro[4.5]decane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC1=O)SCCCS2
InChIInChI=1S/C12H19NO3S2/c1-11(2,3)16-10(15)13-8-12(7-9(13)14)17-5-4-6-18-12/h4-8H2,1-3H3
InChIKeyHUVWPELVZOYDTD-UHFFFAOYSA-N
XLogP2.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-6,10-dithia-2-azaspiro[4.5]decane-2-carboxylate?
The IUPAC name of tert-butyl 3-oxo-6,10-dithia-2-azaspiro[4.5]decane-2-carboxylate (CID 87566286) is tert-butyl 3-oxo-6,10-dithia-2-azaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for tert-butyl 3-oxo-6,10-dithia-2-azaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for tert-butyl 3-oxo-6,10-dithia-2-azaspiro[4.5]decane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC1=O)SCCCS2.
What is the InChIKey of tert-butyl 3-oxo-6,10-dithia-2-azaspiro[4.5]decane-2-carboxylate?
The InChIKey is HUVWPELVZOYDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S2/c1-11(2,3)16-10(15)13-8-12(7-9(13)14)17-5-4-6-18-12/h4-8H2,1-3H3.
What are the key properties of tert-butyl 3-oxo-6,10-dithia-2-azaspiro[4.5]decane-2-carboxylate?
tert-butyl 3-oxo-6,10-dithia-2-azaspiro[4.5]decane-2-carboxylate has a molecular weight of 289.42 g/mol, XLogP of 2.72, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-6,10-dithia-2-azaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 87566286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).