4,8-ditert-butyl-1-thia-4,8-diazaspiro[4.5]decan-2-one

C15H28N2OS — CID 58245127

IUPAC4,8-ditert-butyl-1-thia-4,8-diazaspiro[4.5]decan-2-one
SMILESCC(C)(C)N1CCC2(CC1)SC(=O)CN2C(C)(C)C
InChIInChI=1S/C15H28N2OS/c1-13(2,3)16-9-7-15(8-10-16)17(14(4,5)6)11-12(18)19-15/h7-11H2,1-6H3
InChIKeyDXMRRDDJHHQZAD-UHFFFAOYSA-N
MW284.47 g/mol
LogP2.95
Rot. Bonds

About 4,8-ditert-butyl-1-thia-4,8-diazaspiro[4.5]decan-2-one

4,8-ditert-butyl-1-thia-4,8-diazaspiro[4.5]decan-2-one (PubChem CID 58245127) has the molecular formula C15H28N2OS and a molecular weight of 284.47 g/mol. Its IUPAC name is 4,8-ditert-butyl-1-thia-4,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name4,8-ditert-butyl-1-thia-4,8-diazaspiro[4.5]decan-2-one
PubChem CID58245127
Molecular FormulaC15H28N2OS
Molecular Weight284.47 g/mol
Exact Mass284.19
IUPAC Name4,8-ditert-butyl-1-thia-4,8-diazaspiro[4.5]decan-2-one
SMILESCC(C)(C)N1CCC2(CC1)SC(=O)CN2C(C)(C)C
InChIInChI=1S/C15H28N2OS/c1-13(2,3)16-9-7-15(8-10-16)17(14(4,5)6)11-12(18)19-15/h7-11H2,1-6H3
InChIKeyDXMRRDDJHHQZAD-UHFFFAOYSA-N
XLogP2.95
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.47
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,8-ditert-butyl-1-thia-4,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 4,8-ditert-butyl-1-thia-4,8-diazaspiro[4.5]decan-2-one (CID 58245127) is 4,8-ditert-butyl-1-thia-4,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 4,8-ditert-butyl-1-thia-4,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 4,8-ditert-butyl-1-thia-4,8-diazaspiro[4.5]decan-2-one is CC(C)(C)N1CCC2(CC1)SC(=O)CN2C(C)(C)C.
What is the InChIKey of 4,8-ditert-butyl-1-thia-4,8-diazaspiro[4.5]decan-2-one?
The InChIKey is DXMRRDDJHHQZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2OS/c1-13(2,3)16-9-7-15(8-10-16)17(14(4,5)6)11-12(18)19-15/h7-11H2,1-6H3.
What are the key properties of 4,8-ditert-butyl-1-thia-4,8-diazaspiro[4.5]decan-2-one?
4,8-ditert-butyl-1-thia-4,8-diazaspiro[4.5]decan-2-one has a molecular weight of 284.47 g/mol, XLogP of 2.95, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-ditert-butyl-1-thia-4,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 58245127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).