[2-cyclopentylideneethyl-methyl-(trimethylsilylmethyl)-λ4-sulfanyl] trifluoromethanesulfonate

C13H25F3O3S2Si — CID 134871807

IUPAC[2-cyclopentylideneethyl-methyl-(trimethylsilylmethyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESC[Si](C)(C)CS(C)(CC=C1CCCC1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H25F3O3S2Si/c1-20(11-22(2,3)4,10-9-12-7-5-6-8-12)19-21(17,18)13(14,15)16/h9H,5-8,10-11H2,1-4H3
InChIKeyYXENRFTZSDBOEN-UHFFFAOYSA-N
MW378.55 g/mol
LogP4.58
Rot. Bonds6

About [2-cyclopentylideneethyl-methyl-(trimethylsilylmethyl)-λ4-sulfanyl] trifluoromethanesulfonate

[2-cyclopentylideneethyl-methyl-(trimethylsilylmethyl)-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 134871807) has the molecular formula C13H25F3O3S2Si and a molecular weight of 378.55 g/mol. Its IUPAC name is [2-cyclopentylideneethyl-methyl-(trimethylsilylmethyl)-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-cyclopentylideneethyl-methyl-(trimethylsilylmethyl)-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID134871807
Molecular FormulaC13H25F3O3S2Si
Molecular Weight378.55 g/mol
Exact Mass378.10
IUPAC Name[2-cyclopentylideneethyl-methyl-(trimethylsilylmethyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESC[Si](C)(C)CS(C)(CC=C1CCCC1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H25F3O3S2Si/c1-20(11-22(2,3)4,10-9-12-7-5-6-8-12)19-21(17,18)13(14,15)16/h9H,5-8,10-11H2,1-4H3
InChIKeyYXENRFTZSDBOEN-UHFFFAOYSA-N
XLogP4.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.55
LogP ≤ 54.58
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'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[2-Cyclopentylideneethyl-methyl-(trimethylgermylmethyl)-lambda4-sulfanyl] trifluoromethanesulfonate
CID 134871983
[2-Cyclopentylideneethyl-methyl-(trimethylstannylmethyl)-lambda4-sulfanyl] trifluoromethanesulfonate
CID 134872218
2-Cyclopentylideneethyl-methyl-(trimethylsilylmethyl)sulfanium;trifluoromethanesulfonate
CID 176441885
2-Cyclopentylideneethyl-methyl-(trimethylgermylmethyl)sulfanium;trifluoromethanesulfonate
CID 176441900
2-Cyclopentylideneethyl-methyl-(trimethylstannylmethyl)sulfanium;trifluoromethanesulfonate
CID 176441906
[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethylsulfanium;trifluoromethanesulfonate
CID 18786792
[(2Z)-3,7-dimethylocta-2,6-dienyl]-dimethylsulfanium;trifluoromethanesulfonate
CID 88244301
Dimethyl(3,7,11-trimethyldodeca-2,6,10-trienyl)sulfanium;trifluoromethanesulfonate
CID 88244515
[[(2Z)-3,7-dimethylocta-2,6-dienyl]-dimethyl-lambda4-sulfanyl] trifluoromethanesulfonate
CID 139683368
[[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethyl-lambda4-sulfanyl] trifluoromethanesulfonate
CID 139683376
[Dimethyl(3,7,11-trimethyldodeca-2,6,10-trienyl)-lambda4-sulfanyl] trifluoromethanesulfonate
CID 139683378
3,7-Dimethylocta-2,6-dienyl(dimethyl)sulfanium;trifluoromethanesulfonate
CID 173289551

Frequently Asked Questions

What is the IUPAC name of [2-cyclopentylideneethyl-methyl-(trimethylsilylmethyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [2-cyclopentylideneethyl-methyl-(trimethylsilylmethyl)-λ4-sulfanyl] trifluoromethanesulfonate (CID 134871807) is [2-cyclopentylideneethyl-methyl-(trimethylsilylmethyl)-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-cyclopentylideneethyl-methyl-(trimethylsilylmethyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [2-cyclopentylideneethyl-methyl-(trimethylsilylmethyl)-λ4-sulfanyl] trifluoromethanesulfonate is C[Si](C)(C)CS(C)(CC=C1CCCC1)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-cyclopentylideneethyl-methyl-(trimethylsilylmethyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is YXENRFTZSDBOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3O3S2Si/c1-20(11-22(2,3)4,10-9-12-7-5-6-8-12)19-21(17,18)13(14,15)16/h9H,5-8,10-11H2,1-4H3.
What are the key properties of [2-cyclopentylideneethyl-methyl-(trimethylsilylmethyl)-λ4-sulfanyl] trifluoromethanesulfonate?
[2-cyclopentylideneethyl-methyl-(trimethylsilylmethyl)-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 378.55 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclopentylideneethyl-methyl-(trimethylsilylmethyl)-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 134871807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).