2-methylidene-3-(1-phenylsulfanyloct-2-enyl)-4-trimethylsilyloxycyclopentan-1-one

C23H34O2SSi — CID 70585642

IUPAC2-methylidene-3-(1-phenylsulfanyloct-2-enyl)-4-trimethylsilyloxycyclopentan-1-one
SMILESC=C1C(=O)CC(O[Si](C)(C)C)C1C(C=CCCCCC)Sc1ccccc1
InChIInChI=1S/C23H34O2SSi/c1-6-7-8-9-13-16-22(26-19-14-11-10-12-15-19)23-18(2)20(24)17-21(23)25-27(3,4)5/h10-16,21-23H,2,6-9,17H2,1,3-5H3
InChIKeyOHFORJRGUPZVBQ-UHFFFAOYSA-N
MW402.68 g/mol
LogP6.65
Rot. Bonds10

About 2-methylidene-3-(1-phenylsulfanyloct-2-enyl)-4-trimethylsilyloxycyclopentan-1-one

2-methylidene-3-(1-phenylsulfanyloct-2-enyl)-4-trimethylsilyloxycyclopentan-1-one (PubChem CID 70585642) has the molecular formula C23H34O2SSi and a molecular weight of 402.68 g/mol. Its IUPAC name is 2-methylidene-3-(1-phenylsulfanyloct-2-enyl)-4-trimethylsilyloxycyclopentan-1-one.

Molecular Properties

Compound Name2-methylidene-3-(1-phenylsulfanyloct-2-enyl)-4-trimethylsilyloxycyclopentan-1-one
PubChem CID70585642
Molecular FormulaC23H34O2SSi
Molecular Weight402.68 g/mol
Exact Mass402.20
IUPAC Name2-methylidene-3-(1-phenylsulfanyloct-2-enyl)-4-trimethylsilyloxycyclopentan-1-one
SMILESC=C1C(=O)CC(O[Si](C)(C)C)C1C(C=CCCCCC)Sc1ccccc1
InChIInChI=1S/C23H34O2SSi/c1-6-7-8-9-13-16-22(26-19-14-11-10-12-15-19)23-18(2)20(24)17-21(23)25-27(3,4)5/h10-16,21-23H,2,6-9,17H2,1,3-5H3
InChIKeyOHFORJRGUPZVBQ-UHFFFAOYSA-N
XLogP6.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.68
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylidene-3-(1-phenylsulfanyloct-2-enyl)-4-trimethylsilyloxycyclopentan-1-one?
The IUPAC name of 2-methylidene-3-(1-phenylsulfanyloct-2-enyl)-4-trimethylsilyloxycyclopentan-1-one (CID 70585642) is 2-methylidene-3-(1-phenylsulfanyloct-2-enyl)-4-trimethylsilyloxycyclopentan-1-one.
What is the SMILES notation for 2-methylidene-3-(1-phenylsulfanyloct-2-enyl)-4-trimethylsilyloxycyclopentan-1-one?
The canonical SMILES for 2-methylidene-3-(1-phenylsulfanyloct-2-enyl)-4-trimethylsilyloxycyclopentan-1-one is C=C1C(=O)CC(O[Si](C)(C)C)C1C(C=CCCCCC)Sc1ccccc1.
What is the InChIKey of 2-methylidene-3-(1-phenylsulfanyloct-2-enyl)-4-trimethylsilyloxycyclopentan-1-one?
The InChIKey is OHFORJRGUPZVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O2SSi/c1-6-7-8-9-13-16-22(26-19-14-11-10-12-15-19)23-18(2)20(24)17-21(23)25-27(3,4)5/h10-16,21-23H,2,6-9,17H2,1,3-5H3.
What are the key properties of 2-methylidene-3-(1-phenylsulfanyloct-2-enyl)-4-trimethylsilyloxycyclopentan-1-one?
2-methylidene-3-(1-phenylsulfanyloct-2-enyl)-4-trimethylsilyloxycyclopentan-1-one has a molecular weight of 402.68 g/mol, XLogP of 6.65, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-3-(1-phenylsulfanyloct-2-enyl)-4-trimethylsilyloxycyclopentan-1-one is sourced from PubChem (CID 70585642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).