4,6,6-trimethyl-4-[(E)-4-phenylsulfanylbut-1-enyl]bicyclo[3.1.1]heptan-2-one

C20H26OS — CID 5469503

IUPAC4,6,6-trimethyl-4-[(E)-4-phenylsulfanylbut-1-enyl]bicyclo[3.1.1]heptan-2-one
SMILESCC1(/C=C/CCSc2ccccc2)CC(=O)C2CC1C2(C)C
InChIInChI=1S/C20H26OS/c1-19(2)16-13-18(19)20(3,14-17(16)21)11-7-8-12-22-15-9-5-4-6-10-15/h4-7,9-11,16,18H,8,12-14H2,1-3H3/b11-7+
InChIKeyHADBQWULFRJYEL-YRNVUSSQSA-N
MW314.49 g/mol
LogP5.37
Rot. Bonds5

About 4,6,6-trimethyl-4-[(E)-4-phenylsulfanylbut-1-enyl]bicyclo[3.1.1]heptan-2-one

4,6,6-trimethyl-4-[(E)-4-phenylsulfanylbut-1-enyl]bicyclo[3.1.1]heptan-2-one (PubChem CID 5469503) has the molecular formula C20H26OS and a molecular weight of 314.49 g/mol. Its IUPAC name is 4,6,6-trimethyl-4-[(E)-4-phenylsulfanylbut-1-enyl]bicyclo[3.1.1]heptan-2-one.

Molecular Properties

Compound Name4,6,6-trimethyl-4-[(E)-4-phenylsulfanylbut-1-enyl]bicyclo[3.1.1]heptan-2-one
PubChem CID5469503
Molecular FormulaC20H26OS
Molecular Weight314.49 g/mol
Exact Mass314.17
IUPAC Name4,6,6-trimethyl-4-[(E)-4-phenylsulfanylbut-1-enyl]bicyclo[3.1.1]heptan-2-one
SMILESCC1(/C=C/CCSc2ccccc2)CC(=O)C2CC1C2(C)C
InChIInChI=1S/C20H26OS/c1-19(2)16-13-18(19)20(3,14-17(16)21)11-7-8-12-22-15-9-5-4-6-10-15/h4-7,9-11,16,18H,8,12-14H2,1-3H3/b11-7+
InChIKeyHADBQWULFRJYEL-YRNVUSSQSA-N
XLogP5.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.49
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6,6-trimethyl-4-[(E)-4-phenylsulfanylbut-1-enyl]bicyclo[3.1.1]heptan-2-one?
The IUPAC name of 4,6,6-trimethyl-4-[(E)-4-phenylsulfanylbut-1-enyl]bicyclo[3.1.1]heptan-2-one (CID 5469503) is 4,6,6-trimethyl-4-[(E)-4-phenylsulfanylbut-1-enyl]bicyclo[3.1.1]heptan-2-one.
What is the SMILES notation for 4,6,6-trimethyl-4-[(E)-4-phenylsulfanylbut-1-enyl]bicyclo[3.1.1]heptan-2-one?
The canonical SMILES for 4,6,6-trimethyl-4-[(E)-4-phenylsulfanylbut-1-enyl]bicyclo[3.1.1]heptan-2-one is CC1(/C=C/CCSc2ccccc2)CC(=O)C2CC1C2(C)C.
What is the InChIKey of 4,6,6-trimethyl-4-[(E)-4-phenylsulfanylbut-1-enyl]bicyclo[3.1.1]heptan-2-one?
The InChIKey is HADBQWULFRJYEL-YRNVUSSQSA-N. The full InChI is InChI=1S/C20H26OS/c1-19(2)16-13-18(19)20(3,14-17(16)21)11-7-8-12-22-15-9-5-4-6-10-15/h4-7,9-11,16,18H,8,12-14H2,1-3H3/b11-7+.
What are the key properties of 4,6,6-trimethyl-4-[(E)-4-phenylsulfanylbut-1-enyl]bicyclo[3.1.1]heptan-2-one?
4,6,6-trimethyl-4-[(E)-4-phenylsulfanylbut-1-enyl]bicyclo[3.1.1]heptan-2-one has a molecular weight of 314.49 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-trimethyl-4-[(E)-4-phenylsulfanylbut-1-enyl]bicyclo[3.1.1]heptan-2-one is sourced from PubChem (CID 5469503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).