bis(2,2,2-trifluoroethoxy)methanethione

C5H4F6O2S — CID 12836365

IUPACbis(2,2,2-trifluoroethoxy)methanethione
SMILESFC(F)(F)COC(=S)OCC(F)(F)F
InChIInChI=1S/C5H4F6O2S/c6-4(7,8)1-12-3(14)13-2-5(9,10)11/h1-2H2
InChIKeyKLHBTFFZKRVEHH-UHFFFAOYSA-N
MW242.14 g/mol
LogP2.43
Rot. Bonds2

About bis(2,2,2-trifluoroethoxy)methanethione

bis(2,2,2-trifluoroethoxy)methanethione (PubChem CID 12836365) has the molecular formula C5H4F6O2S and a molecular weight of 242.14 g/mol. Its IUPAC name is bis(2,2,2-trifluoroethoxy)methanethione.

Molecular Properties

Compound Namebis(2,2,2-trifluoroethoxy)methanethione
PubChem CID12836365
Molecular FormulaC5H4F6O2S
Molecular Weight242.14 g/mol
Exact Mass241.98
IUPAC Namebis(2,2,2-trifluoroethoxy)methanethione
SMILESFC(F)(F)COC(=S)OCC(F)(F)F
InChIInChI=1S/C5H4F6O2S/c6-4(7,8)1-12-3(14)13-2-5(9,10)11/h1-2H2
InChIKeyKLHBTFFZKRVEHH-UHFFFAOYSA-N
XLogP2.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.14
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2,2,2-trifluoroethoxy)methanethione?
The IUPAC name of bis(2,2,2-trifluoroethoxy)methanethione (CID 12836365) is bis(2,2,2-trifluoroethoxy)methanethione.
What is the SMILES notation for bis(2,2,2-trifluoroethoxy)methanethione?
The canonical SMILES for bis(2,2,2-trifluoroethoxy)methanethione is FC(F)(F)COC(=S)OCC(F)(F)F.
What is the InChIKey of bis(2,2,2-trifluoroethoxy)methanethione?
The InChIKey is KLHBTFFZKRVEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F6O2S/c6-4(7,8)1-12-3(14)13-2-5(9,10)11/h1-2H2.
What are the key properties of bis(2,2,2-trifluoroethoxy)methanethione?
bis(2,2,2-trifluoroethoxy)methanethione has a molecular weight of 242.14 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,2-trifluoroethoxy)methanethione is sourced from PubChem (CID 12836365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).