8,9-ditert-butyl-4-methyl-10-oxo-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C17H25NO3S — CID 5241926

IUPAC8,9-ditert-butyl-4-methyl-10-oxo-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCN1C(=O)C2C(C1=O)C1C(C(C)(C)C)=C(C(C)(C)C)C2S1=O
InChIInChI=1S/C17H25NO3S/c1-16(2,3)10-11(17(4,5)6)13-9-8(12(10)22(13)21)14(19)18(7)15(9)20/h8-9,12-13H,1-7H3
InChIKeyRDWLZCHOVYFJTF-UHFFFAOYSA-N
MW323.46 g/mol
LogP2.12
Rot. Bonds

About 8,9-ditert-butyl-4-methyl-10-oxo-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

8,9-ditert-butyl-4-methyl-10-oxo-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 5241926) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is 8,9-ditert-butyl-4-methyl-10-oxo-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name8,9-ditert-butyl-4-methyl-10-oxo-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID5241926
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Name8,9-ditert-butyl-4-methyl-10-oxo-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCN1C(=O)C2C(C1=O)C1C(C(C)(C)C)=C(C(C)(C)C)C2S1=O
InChIInChI=1S/C17H25NO3S/c1-16(2,3)10-11(17(4,5)6)13-9-8(12(10)22(13)21)14(19)18(7)15(9)20/h8-9,12-13H,1-7H3
InChIKeyRDWLZCHOVYFJTF-UHFFFAOYSA-N
XLogP2.12
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8,9-ditert-butyl-4-methyl-10-oxo-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 8,9-ditert-butyl-4-methyl-10-oxo-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 5241926) is 8,9-ditert-butyl-4-methyl-10-oxo-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 8,9-ditert-butyl-4-methyl-10-oxo-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 8,9-ditert-butyl-4-methyl-10-oxo-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CN1C(=O)C2C(C1=O)C1C(C(C)(C)C)=C(C(C)(C)C)C2S1=O.
What is the InChIKey of 8,9-ditert-butyl-4-methyl-10-oxo-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is RDWLZCHOVYFJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-16(2,3)10-11(17(4,5)6)13-9-8(12(10)22(13)21)14(19)18(7)15(9)20/h8-9,12-13H,1-7H3.
What are the key properties of 8,9-ditert-butyl-4-methyl-10-oxo-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
8,9-ditert-butyl-4-methyl-10-oxo-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 323.46 g/mol, XLogP of 2.12, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-ditert-butyl-4-methyl-10-oxo-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 5241926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).