8-tert-butylperoxy-1,8-dimethyl-4-phenyl-3-(trifluoromethylsulfanyl)-1-azaspiro[4.5]deca-3,6,9-trien-2-one

C22H24F3NO3S — CID 139048789

IUPAC8-tert-butylperoxy-1,8-dimethyl-4-phenyl-3-(trifluoromethylsulfanyl)-1-azaspiro[4.5]deca-3,6,9-trien-2-one
SMILESCN1C(=O)C(SC(F)(F)F)=C(c2ccccc2)[C@]12C=C[C@](C)(OOC(C)(C)C)C=C2
InChIInChI=1S/C22H24F3NO3S/c1-19(2,3)28-29-20(4)11-13-21(14-12-20)16(15-9-7-6-8-10-15)17(18(27)26(21)5)30-22(23,24)25/h6-14H,1-5H3/t20-,21+
InChIKeyIHOSLMPQSTVTIY-OYRHEFFESA-N
MW439.50 g/mol
LogP5.49
Rot. Bonds4

About 8-tert-butylperoxy-1,8-dimethyl-4-phenyl-3-(trifluoromethylsulfanyl)-1-azaspiro[4.5]deca-3,6,9-trien-2-one

8-tert-butylperoxy-1,8-dimethyl-4-phenyl-3-(trifluoromethylsulfanyl)-1-azaspiro[4.5]deca-3,6,9-trien-2-one (PubChem CID 139048789) has the molecular formula C22H24F3NO3S and a molecular weight of 439.50 g/mol. Its IUPAC name is 8-tert-butylperoxy-1,8-dimethyl-4-phenyl-3-(trifluoromethylsulfanyl)-1-azaspiro[4.5]deca-3,6,9-trien-2-one.

Molecular Properties

Compound Name8-tert-butylperoxy-1,8-dimethyl-4-phenyl-3-(trifluoromethylsulfanyl)-1-azaspiro[4.5]deca-3,6,9-trien-2-one
PubChem CID139048789
Molecular FormulaC22H24F3NO3S
Molecular Weight439.50 g/mol
Exact Mass439.14
IUPAC Name8-tert-butylperoxy-1,8-dimethyl-4-phenyl-3-(trifluoromethylsulfanyl)-1-azaspiro[4.5]deca-3,6,9-trien-2-one
SMILESCN1C(=O)C(SC(F)(F)F)=C(c2ccccc2)[C@]12C=C[C@](C)(OOC(C)(C)C)C=C2
InChIInChI=1S/C22H24F3NO3S/c1-19(2,3)28-29-20(4)11-13-21(14-12-20)16(15-9-7-6-8-10-15)17(18(27)26(21)5)30-22(23,24)25/h6-14H,1-5H3/t20-,21+
InChIKeyIHOSLMPQSTVTIY-OYRHEFFESA-N
XLogP5.49
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.50
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butylperoxy-1,8-dimethyl-4-phenyl-3-(trifluoromethylsulfanyl)-1-azaspiro[4.5]deca-3,6,9-trien-2-one?
The IUPAC name of 8-tert-butylperoxy-1,8-dimethyl-4-phenyl-3-(trifluoromethylsulfanyl)-1-azaspiro[4.5]deca-3,6,9-trien-2-one (CID 139048789) is 8-tert-butylperoxy-1,8-dimethyl-4-phenyl-3-(trifluoromethylsulfanyl)-1-azaspiro[4.5]deca-3,6,9-trien-2-one.
What is the SMILES notation for 8-tert-butylperoxy-1,8-dimethyl-4-phenyl-3-(trifluoromethylsulfanyl)-1-azaspiro[4.5]deca-3,6,9-trien-2-one?
The canonical SMILES for 8-tert-butylperoxy-1,8-dimethyl-4-phenyl-3-(trifluoromethylsulfanyl)-1-azaspiro[4.5]deca-3,6,9-trien-2-one is CN1C(=O)C(SC(F)(F)F)=C(c2ccccc2)[C@]12C=C[C@](C)(OOC(C)(C)C)C=C2.
What is the InChIKey of 8-tert-butylperoxy-1,8-dimethyl-4-phenyl-3-(trifluoromethylsulfanyl)-1-azaspiro[4.5]deca-3,6,9-trien-2-one?
The InChIKey is IHOSLMPQSTVTIY-OYRHEFFESA-N. The full InChI is InChI=1S/C22H24F3NO3S/c1-19(2,3)28-29-20(4)11-13-21(14-12-20)16(15-9-7-6-8-10-15)17(18(27)26(21)5)30-22(23,24)25/h6-14H,1-5H3/t20-,21+.
What are the key properties of 8-tert-butylperoxy-1,8-dimethyl-4-phenyl-3-(trifluoromethylsulfanyl)-1-azaspiro[4.5]deca-3,6,9-trien-2-one?
8-tert-butylperoxy-1,8-dimethyl-4-phenyl-3-(trifluoromethylsulfanyl)-1-azaspiro[4.5]deca-3,6,9-trien-2-one has a molecular weight of 439.50 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butylperoxy-1,8-dimethyl-4-phenyl-3-(trifluoromethylsulfanyl)-1-azaspiro[4.5]deca-3,6,9-trien-2-one is sourced from PubChem (CID 139048789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).