[2-[(1S)-1-methylsulfanylethyl]phenyl]selanyl trifluoromethanesulfonate

C10H11F3O3S2Se — CID 15500498

IUPAC[2-[(1S)-1-methylsulfanylethyl]phenyl]selanyl trifluoromethanesulfonate
SMILESCS[C@@H](C)c1ccccc1[Se]OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H11F3O3S2Se/c1-7(17-2)8-5-3-4-6-9(8)19-16-18(14,15)10(11,12)13/h3-7H,1-2H3/t7-/m0/s1
InChIKeyLKRPBXKFHZEZGJ-ZETCQYMHSA-N
MW379.28 g/mol
LogP2.22
Rot. Bonds5

About [2-[(1S)-1-methylsulfanylethyl]phenyl]selanyl trifluoromethanesulfonate

[2-[(1S)-1-methylsulfanylethyl]phenyl]selanyl trifluoromethanesulfonate (PubChem CID 15500498) has the molecular formula C10H11F3O3S2Se and a molecular weight of 379.28 g/mol. Its IUPAC name is [2-[(1S)-1-methylsulfanylethyl]phenyl]selanyl trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[(1S)-1-methylsulfanylethyl]phenyl]selanyl trifluoromethanesulfonate
PubChem CID15500498
Molecular FormulaC10H11F3O3S2Se
Molecular Weight379.28 g/mol
Exact Mass379.93
IUPAC Name[2-[(1S)-1-methylsulfanylethyl]phenyl]selanyl trifluoromethanesulfonate
SMILESCS[C@@H](C)c1ccccc1[Se]OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H11F3O3S2Se/c1-7(17-2)8-5-3-4-6-9(8)19-16-18(14,15)10(11,12)13/h3-7H,1-2H3/t7-/m0/s1
InChIKeyLKRPBXKFHZEZGJ-ZETCQYMHSA-N
XLogP2.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(1S)-1-(methoxymethoxy)propyl]phenyl]selanyl trifluoromethanesulfonate
CID 101337018
[2-[(1S)-1-methylsulfanylethyl]phenyl] selenohypoiodite
CID 101424583
(2-methylsulfanylphenyl) trifluoromethanesulfonate
CID 71444001
1-(2-fluorophenyl)ethyl trifluoromethanesulfonate
CID 102621600
[(8S)-8-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]selanyl trifluoromethanesulfonate
CID 11025179
azane;1-naphthalen-1-ylethyl trifluoromethanesulfonate
CID 174992561
1-(1-methylsulfanylethyl)-2-(2,2,2-trifluoroethoxy)benzene
CID 147194689
1-[2-(trifluoromethyl)phenyl]ethyl trifluoromethanesulfonate
CID 102621523
(2R)-3-phenyl-2-(trifluoromethylsulfonyloxy)butanoic acid
CID 118106737
(2-hydroxyselanylphenyl) trifluoromethanesulfonate
CID 101376046
[dimethyl(phenylsulfanyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 134897273
[dimethyl(phenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 12977680

Frequently Asked Questions

What is the IUPAC name of [2-[(1S)-1-methylsulfanylethyl]phenyl]selanyl trifluoromethanesulfonate?
The IUPAC name of [2-[(1S)-1-methylsulfanylethyl]phenyl]selanyl trifluoromethanesulfonate (CID 15500498) is [2-[(1S)-1-methylsulfanylethyl]phenyl]selanyl trifluoromethanesulfonate.
What is the SMILES notation for [2-[(1S)-1-methylsulfanylethyl]phenyl]selanyl trifluoromethanesulfonate?
The canonical SMILES for [2-[(1S)-1-methylsulfanylethyl]phenyl]selanyl trifluoromethanesulfonate is CS[C@@H](C)c1ccccc1[Se]OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-[(1S)-1-methylsulfanylethyl]phenyl]selanyl trifluoromethanesulfonate?
The InChIKey is LKRPBXKFHZEZGJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H11F3O3S2Se/c1-7(17-2)8-5-3-4-6-9(8)19-16-18(14,15)10(11,12)13/h3-7H,1-2H3/t7-/m0/s1.
What are the key properties of [2-[(1S)-1-methylsulfanylethyl]phenyl]selanyl trifluoromethanesulfonate?
[2-[(1S)-1-methylsulfanylethyl]phenyl]selanyl trifluoromethanesulfonate has a molecular weight of 379.28 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S)-1-methylsulfanylethyl]phenyl]selanyl trifluoromethanesulfonate is sourced from PubChem (CID 15500498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).