5,5-dichloro-4-methyl-7-sulfanyl-4-triethylsilyloxyheptan-2-one

C14H28Cl2O2SSi — CID 91351163

IUPAC5,5-dichloro-4-methyl-7-sulfanyl-4-triethylsilyloxyheptan-2-one
SMILESCC[Si](CC)(CC)OC(C)(CC(C)=O)C(Cl)(Cl)CCS
InChIInChI=1S/C14H28Cl2O2SSi/c1-6-20(7-2,8-3)18-13(5,11-12(4)17)14(15,16)9-10-19/h19H,6-11H2,1-5H3
InChIKeyQZVWYOXOZZGMLP-UHFFFAOYSA-N
MW359.44 g/mol
LogP5.24
Rot. Bonds10

About 5,5-dichloro-4-methyl-7-sulfanyl-4-triethylsilyloxyheptan-2-one

5,5-dichloro-4-methyl-7-sulfanyl-4-triethylsilyloxyheptan-2-one (PubChem CID 91351163) has the molecular formula C14H28Cl2O2SSi and a molecular weight of 359.44 g/mol. Its IUPAC name is 5,5-dichloro-4-methyl-7-sulfanyl-4-triethylsilyloxyheptan-2-one.

Molecular Properties

Compound Name5,5-dichloro-4-methyl-7-sulfanyl-4-triethylsilyloxyheptan-2-one
PubChem CID91351163
Molecular FormulaC14H28Cl2O2SSi
Molecular Weight359.44 g/mol
Exact Mass358.10
IUPAC Name5,5-dichloro-4-methyl-7-sulfanyl-4-triethylsilyloxyheptan-2-one
SMILESCC[Si](CC)(CC)OC(C)(CC(C)=O)C(Cl)(Cl)CCS
InChIInChI=1S/C14H28Cl2O2SSi/c1-6-20(7-2,8-3)18-13(5,11-12(4)17)14(15,16)9-10-19/h19H,6-11H2,1-5H3
InChIKeyQZVWYOXOZZGMLP-UHFFFAOYSA-N
XLogP5.24
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.44
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dichloro-4-methyl-7-sulfanyl-4-triethylsilyloxyheptan-2-one?
The IUPAC name of 5,5-dichloro-4-methyl-7-sulfanyl-4-triethylsilyloxyheptan-2-one (CID 91351163) is 5,5-dichloro-4-methyl-7-sulfanyl-4-triethylsilyloxyheptan-2-one.
What is the SMILES notation for 5,5-dichloro-4-methyl-7-sulfanyl-4-triethylsilyloxyheptan-2-one?
The canonical SMILES for 5,5-dichloro-4-methyl-7-sulfanyl-4-triethylsilyloxyheptan-2-one is CC[Si](CC)(CC)OC(C)(CC(C)=O)C(Cl)(Cl)CCS.
What is the InChIKey of 5,5-dichloro-4-methyl-7-sulfanyl-4-triethylsilyloxyheptan-2-one?
The InChIKey is QZVWYOXOZZGMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28Cl2O2SSi/c1-6-20(7-2,8-3)18-13(5,11-12(4)17)14(15,16)9-10-19/h19H,6-11H2,1-5H3.
What are the key properties of 5,5-dichloro-4-methyl-7-sulfanyl-4-triethylsilyloxyheptan-2-one?
5,5-dichloro-4-methyl-7-sulfanyl-4-triethylsilyloxyheptan-2-one has a molecular weight of 359.44 g/mol, XLogP of 5.24, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dichloro-4-methyl-7-sulfanyl-4-triethylsilyloxyheptan-2-one is sourced from PubChem (CID 91351163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).