O-(2,2,2-trifluoroethyl) propanoylsulfanylmethanethioate

C6H7F3O2S2 — CID 91270552

IUPACO-(2,2,2-trifluoroethyl) propanoylsulfanylmethanethioate
SMILESCCC(=O)SC(=S)OCC(F)(F)F
InChIInChI=1S/C6H7F3O2S2/c1-2-4(10)13-5(12)11-3-6(7,8)9/h2-3H2,1H3
InChIKeyZJKUCEAUCDRWKQ-UHFFFAOYSA-N
MW232.25 g/mol
LogP2.52
Rot. Bonds2

About O-(2,2,2-trifluoroethyl) propanoylsulfanylmethanethioate

O-(2,2,2-trifluoroethyl) propanoylsulfanylmethanethioate (PubChem CID 91270552) has the molecular formula C6H7F3O2S2 and a molecular weight of 232.25 g/mol. Its IUPAC name is O-(2,2,2-trifluoroethyl) propanoylsulfanylmethanethioate.

Molecular Properties

Compound NameO-(2,2,2-trifluoroethyl) propanoylsulfanylmethanethioate
PubChem CID91270552
Molecular FormulaC6H7F3O2S2
Molecular Weight232.25 g/mol
Exact Mass231.98
IUPAC NameO-(2,2,2-trifluoroethyl) propanoylsulfanylmethanethioate
SMILESCCC(=O)SC(=S)OCC(F)(F)F
InChIInChI=1S/C6H7F3O2S2/c1-2-4(10)13-5(12)11-3-6(7,8)9/h2-3H2,1H3
InChIKeyZJKUCEAUCDRWKQ-UHFFFAOYSA-N
XLogP2.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.25
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-(2,2,2-trifluoroethyl) propanoylsulfanylmethanethioate?
The IUPAC name of O-(2,2,2-trifluoroethyl) propanoylsulfanylmethanethioate (CID 91270552) is O-(2,2,2-trifluoroethyl) propanoylsulfanylmethanethioate.
What is the SMILES notation for O-(2,2,2-trifluoroethyl) propanoylsulfanylmethanethioate?
The canonical SMILES for O-(2,2,2-trifluoroethyl) propanoylsulfanylmethanethioate is CCC(=O)SC(=S)OCC(F)(F)F.
What is the InChIKey of O-(2,2,2-trifluoroethyl) propanoylsulfanylmethanethioate?
The InChIKey is ZJKUCEAUCDRWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O2S2/c1-2-4(10)13-5(12)11-3-6(7,8)9/h2-3H2,1H3.
What are the key properties of O-(2,2,2-trifluoroethyl) propanoylsulfanylmethanethioate?
O-(2,2,2-trifluoroethyl) propanoylsulfanylmethanethioate has a molecular weight of 232.25 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2,2,2-trifluoroethyl) propanoylsulfanylmethanethioate is sourced from PubChem (CID 91270552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).