O-ethyl [5-(4-fluorophenyl)-5-oxo-1-trimethylsilylpentan-2-yl]sulfanylmethanethioate

C17H25FO2S2Si — CID 11234124

IUPACO-ethyl [5-(4-fluorophenyl)-5-oxo-1-trimethylsilylpentan-2-yl]sulfanylmethanethioate
SMILESCCOC(=S)SC(CCC(=O)c1ccc(F)cc1)C[Si](C)(C)C
InChIInChI=1S/C17H25FO2S2Si/c1-5-20-17(21)22-15(12-23(2,3)4)10-11-16(19)13-6-8-14(18)9-7-13/h6-9,15H,5,10-12H2,1-4H3
InChIKeyXHXMWXASHYHHPW-UHFFFAOYSA-N
MW372.60 g/mol
LogP5.55
Rot. Bonds8

About O-ethyl [5-(4-fluorophenyl)-5-oxo-1-trimethylsilylpentan-2-yl]sulfanylmethanethioate

O-ethyl [5-(4-fluorophenyl)-5-oxo-1-trimethylsilylpentan-2-yl]sulfanylmethanethioate (PubChem CID 11234124) has the molecular formula C17H25FO2S2Si and a molecular weight of 372.60 g/mol. Its IUPAC name is O-ethyl [5-(4-fluorophenyl)-5-oxo-1-trimethylsilylpentan-2-yl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [5-(4-fluorophenyl)-5-oxo-1-trimethylsilylpentan-2-yl]sulfanylmethanethioate
PubChem CID11234124
Molecular FormulaC17H25FO2S2Si
Molecular Weight372.60 g/mol
Exact Mass372.10
IUPAC NameO-ethyl [5-(4-fluorophenyl)-5-oxo-1-trimethylsilylpentan-2-yl]sulfanylmethanethioate
SMILESCCOC(=S)SC(CCC(=O)c1ccc(F)cc1)C[Si](C)(C)C
InChIInChI=1S/C17H25FO2S2Si/c1-5-20-17(21)22-15(12-23(2,3)4)10-11-16(19)13-6-8-14(18)9-7-13/h6-9,15H,5,10-12H2,1-4H3
InChIKeyXHXMWXASHYHHPW-UHFFFAOYSA-N
XLogP5.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.60
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-ethyl [5-(4-fluorophenyl)-5-oxo-1-trimethylsilylpentan-2-yl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [5-(4-fluorophenyl)-5-oxo-1-trimethylsilylpentan-2-yl]sulfanylmethanethioate (CID 11234124) is O-ethyl [5-(4-fluorophenyl)-5-oxo-1-trimethylsilylpentan-2-yl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [5-(4-fluorophenyl)-5-oxo-1-trimethylsilylpentan-2-yl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [5-(4-fluorophenyl)-5-oxo-1-trimethylsilylpentan-2-yl]sulfanylmethanethioate is CCOC(=S)SC(CCC(=O)c1ccc(F)cc1)C[Si](C)(C)C.
What is the InChIKey of O-ethyl [5-(4-fluorophenyl)-5-oxo-1-trimethylsilylpentan-2-yl]sulfanylmethanethioate?
The InChIKey is XHXMWXASHYHHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FO2S2Si/c1-5-20-17(21)22-15(12-23(2,3)4)10-11-16(19)13-6-8-14(18)9-7-13/h6-9,15H,5,10-12H2,1-4H3.
What are the key properties of O-ethyl [5-(4-fluorophenyl)-5-oxo-1-trimethylsilylpentan-2-yl]sulfanylmethanethioate?
O-ethyl [5-(4-fluorophenyl)-5-oxo-1-trimethylsilylpentan-2-yl]sulfanylmethanethioate has a molecular weight of 372.60 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [5-(4-fluorophenyl)-5-oxo-1-trimethylsilylpentan-2-yl]sulfanylmethanethioate is sourced from PubChem (CID 11234124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).