O-ethyl 1,2,2,2-tetrafluoroethylsulfanylmethanethioate

C5H6F4OS2 — CID 138971696

IUPACO-ethyl 1,2,2,2-tetrafluoroethylsulfanylmethanethioate
SMILESCCOC(=S)SC(F)C(F)(F)F
InChIInChI=1S/C5H6F4OS2/c1-2-10-4(11)12-3(6)5(7,8)9/h3H,2H2,1H3
InChIKeyFNRFJXHTHYTMAD-UHFFFAOYSA-N
MW222.23 g/mol
LogP2.90
Rot. Bonds2

About O-ethyl 1,2,2,2-tetrafluoroethylsulfanylmethanethioate

O-ethyl 1,2,2,2-tetrafluoroethylsulfanylmethanethioate (PubChem CID 138971696) has the molecular formula C5H6F4OS2 and a molecular weight of 222.23 g/mol. Its IUPAC name is O-ethyl 1,2,2,2-tetrafluoroethylsulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl 1,2,2,2-tetrafluoroethylsulfanylmethanethioate
PubChem CID138971696
Molecular FormulaC5H6F4OS2
Molecular Weight222.23 g/mol
Exact Mass221.98
IUPAC NameO-ethyl 1,2,2,2-tetrafluoroethylsulfanylmethanethioate
SMILESCCOC(=S)SC(F)C(F)(F)F
InChIInChI=1S/C5H6F4OS2/c1-2-10-4(11)12-3(6)5(7,8)9/h3H,2H2,1H3
InChIKeyFNRFJXHTHYTMAD-UHFFFAOYSA-N
XLogP2.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 52.90
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 O-ethyl 1,2,2,2-tetrafluoroethylsulfanylmethanethioate?
The IUPAC name of O-ethyl 1,2,2,2-tetrafluoroethylsulfanylmethanethioate (CID 138971696) is O-ethyl 1,2,2,2-tetrafluoroethylsulfanylmethanethioate.
What is the SMILES notation for O-ethyl 1,2,2,2-tetrafluoroethylsulfanylmethanethioate?
The canonical SMILES for O-ethyl 1,2,2,2-tetrafluoroethylsulfanylmethanethioate is CCOC(=S)SC(F)C(F)(F)F.
What is the InChIKey of O-ethyl 1,2,2,2-tetrafluoroethylsulfanylmethanethioate?
The InChIKey is FNRFJXHTHYTMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F4OS2/c1-2-10-4(11)12-3(6)5(7,8)9/h3H,2H2,1H3.
What are the key properties of O-ethyl 1,2,2,2-tetrafluoroethylsulfanylmethanethioate?
O-ethyl 1,2,2,2-tetrafluoroethylsulfanylmethanethioate has a molecular weight of 222.23 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 1,2,2,2-tetrafluoroethylsulfanylmethanethioate is sourced from PubChem (CID 138971696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).