3-phenyl-5-(3-triethoxysilylpropylsulfanyl)cyclohexan-1-one

C21H34O4SSi — CID 59536972

IUPAC3-phenyl-5-(3-triethoxysilylpropylsulfanyl)cyclohexan-1-one
SMILESCCO[Si](CCCSC1CC(=O)CC(c2ccccc2)C1)(OCC)OCC
InChIInChI=1S/C21H34O4SSi/c1-4-23-27(24-5-2,25-6-3)14-10-13-26-21-16-19(15-20(22)17-21)18-11-8-7-9-12-18/h7-9,11-12,19,21H,4-6,10,13-17H2,1-3H3
InChIKeyLQGQPFNHHMJUDF-UHFFFAOYSA-N
MW410.65 g/mol
LogP5.06
Rot. Bonds12

About 3-phenyl-5-(3-triethoxysilylpropylsulfanyl)cyclohexan-1-one

3-phenyl-5-(3-triethoxysilylpropylsulfanyl)cyclohexan-1-one (PubChem CID 59536972) has the molecular formula C21H34O4SSi and a molecular weight of 410.65 g/mol. Its IUPAC name is 3-phenyl-5-(3-triethoxysilylpropylsulfanyl)cyclohexan-1-one.

Molecular Properties

Compound Name3-phenyl-5-(3-triethoxysilylpropylsulfanyl)cyclohexan-1-one
PubChem CID59536972
Molecular FormulaC21H34O4SSi
Molecular Weight410.65 g/mol
Exact Mass410.19
IUPAC Name3-phenyl-5-(3-triethoxysilylpropylsulfanyl)cyclohexan-1-one
SMILESCCO[Si](CCCSC1CC(=O)CC(c2ccccc2)C1)(OCC)OCC
InChIInChI=1S/C21H34O4SSi/c1-4-23-27(24-5-2,25-6-3)14-10-13-26-21-16-19(15-20(22)17-21)18-11-8-7-9-12-18/h7-9,11-12,19,21H,4-6,10,13-17H2,1-3H3
InChIKeyLQGQPFNHHMJUDF-UHFFFAOYSA-N
XLogP5.06
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.65
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-(3-triethoxysilylpropylsulfanyl)cyclohexan-1-one?
The IUPAC name of 3-phenyl-5-(3-triethoxysilylpropylsulfanyl)cyclohexan-1-one (CID 59536972) is 3-phenyl-5-(3-triethoxysilylpropylsulfanyl)cyclohexan-1-one.
What is the SMILES notation for 3-phenyl-5-(3-triethoxysilylpropylsulfanyl)cyclohexan-1-one?
The canonical SMILES for 3-phenyl-5-(3-triethoxysilylpropylsulfanyl)cyclohexan-1-one is CCO[Si](CCCSC1CC(=O)CC(c2ccccc2)C1)(OCC)OCC.
What is the InChIKey of 3-phenyl-5-(3-triethoxysilylpropylsulfanyl)cyclohexan-1-one?
The InChIKey is LQGQPFNHHMJUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4SSi/c1-4-23-27(24-5-2,25-6-3)14-10-13-26-21-16-19(15-20(22)17-21)18-11-8-7-9-12-18/h7-9,11-12,19,21H,4-6,10,13-17H2,1-3H3.
What are the key properties of 3-phenyl-5-(3-triethoxysilylpropylsulfanyl)cyclohexan-1-one?
3-phenyl-5-(3-triethoxysilylpropylsulfanyl)cyclohexan-1-one has a molecular weight of 410.65 g/mol, XLogP of 5.06, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-(3-triethoxysilylpropylsulfanyl)cyclohexan-1-one is sourced from PubChem (CID 59536972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).