[6-benzylsulfanyl-6-(trifluoromethyl)-2,5-dihydrothiopyran-2-yl]oxy-trimethylsilane

C16H21F3OS2Si — CID 15312186

IUPAC[6-benzylsulfanyl-6-(trifluoromethyl)-2,5-dihydrothiopyran-2-yl]oxy-trimethylsilane
SMILESC[Si](C)(C)OC1C=CCC(SCc2ccccc2)(C(F)(F)F)S1
InChIInChI=1S/C16H21F3OS2Si/c1-23(2,3)20-14-10-7-11-15(22-14,16(17,18)19)21-12-13-8-5-4-6-9-13/h4-10,14H,11-12H2,1-3H3
InChIKeyLXUNVQQETUICNK-UHFFFAOYSA-N
MW378.56 g/mol
LogP6.05
Rot. Bonds5

About [6-benzylsulfanyl-6-(trifluoromethyl)-2,5-dihydrothiopyran-2-yl]oxy-trimethylsilane

[6-benzylsulfanyl-6-(trifluoromethyl)-2,5-dihydrothiopyran-2-yl]oxy-trimethylsilane (PubChem CID 15312186) has the molecular formula C16H21F3OS2Si and a molecular weight of 378.56 g/mol. Its IUPAC name is [6-benzylsulfanyl-6-(trifluoromethyl)-2,5-dihydrothiopyran-2-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[6-benzylsulfanyl-6-(trifluoromethyl)-2,5-dihydrothiopyran-2-yl]oxy-trimethylsilane
PubChem CID15312186
Molecular FormulaC16H21F3OS2Si
Molecular Weight378.56 g/mol
Exact Mass378.08
IUPAC Name[6-benzylsulfanyl-6-(trifluoromethyl)-2,5-dihydrothiopyran-2-yl]oxy-trimethylsilane
SMILESC[Si](C)(C)OC1C=CCC(SCc2ccccc2)(C(F)(F)F)S1
InChIInChI=1S/C16H21F3OS2Si/c1-23(2,3)20-14-10-7-11-15(22-14,16(17,18)19)21-12-13-8-5-4-6-9-13/h4-10,14H,11-12H2,1-3H3
InChIKeyLXUNVQQETUICNK-UHFFFAOYSA-N
XLogP6.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.56
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-benzylsulfanyl-6-(trifluoromethyl)-2,5-dihydrothiopyran-2-yl]oxy-trimethylsilane?
The IUPAC name of [6-benzylsulfanyl-6-(trifluoromethyl)-2,5-dihydrothiopyran-2-yl]oxy-trimethylsilane (CID 15312186) is [6-benzylsulfanyl-6-(trifluoromethyl)-2,5-dihydrothiopyran-2-yl]oxy-trimethylsilane.
What is the SMILES notation for [6-benzylsulfanyl-6-(trifluoromethyl)-2,5-dihydrothiopyran-2-yl]oxy-trimethylsilane?
The canonical SMILES for [6-benzylsulfanyl-6-(trifluoromethyl)-2,5-dihydrothiopyran-2-yl]oxy-trimethylsilane is C[Si](C)(C)OC1C=CCC(SCc2ccccc2)(C(F)(F)F)S1.
What is the InChIKey of [6-benzylsulfanyl-6-(trifluoromethyl)-2,5-dihydrothiopyran-2-yl]oxy-trimethylsilane?
The InChIKey is LXUNVQQETUICNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3OS2Si/c1-23(2,3)20-14-10-7-11-15(22-14,16(17,18)19)21-12-13-8-5-4-6-9-13/h4-10,14H,11-12H2,1-3H3.
What are the key properties of [6-benzylsulfanyl-6-(trifluoromethyl)-2,5-dihydrothiopyran-2-yl]oxy-trimethylsilane?
[6-benzylsulfanyl-6-(trifluoromethyl)-2,5-dihydrothiopyran-2-yl]oxy-trimethylsilane has a molecular weight of 378.56 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-benzylsulfanyl-6-(trifluoromethyl)-2,5-dihydrothiopyran-2-yl]oxy-trimethylsilane is sourced from PubChem (CID 15312186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).