tert-butyl 1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate

C12H22N2O2S — CID 50853145

IUPACtert-butyl 1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)NCCS2
InChIInChI=1S/C12H22N2O2S/c1-11(2,3)16-10(15)14-7-4-12(5-8-14)13-6-9-17-12/h13H,4-9H2,1-3H3
InChIKeyCVVWITZQEQIYMF-UHFFFAOYSA-N
MW258.39 g/mol
LogP2.05
Rot. Bonds

About tert-butyl 1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate

tert-butyl 1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 50853145) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is tert-butyl 1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID50853145
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Nametert-butyl 1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)NCCS2
InChIInChI=1S/C12H22N2O2S/c1-11(2,3)16-10(15)14-7-4-12(5-8-14)13-6-9-17-12/h13H,4-9H2,1-3H3
InChIKeyCVVWITZQEQIYMF-UHFFFAOYSA-N
XLogP2.05
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate (CID 50853145) is tert-butyl 1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)NCCS2.
What is the InChIKey of tert-butyl 1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is CVVWITZQEQIYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-11(2,3)16-10(15)14-7-4-12(5-8-14)13-6-9-17-12/h13H,4-9H2,1-3H3.
What are the key properties of tert-butyl 1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate?
tert-butyl 1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 258.39 g/mol, XLogP of 2.05, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 50853145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).