S-(2,2,2-trifluoroacetyl) 2,2,2-trifluoroethanethioate

C4F6O2S — CID 14784660

IUPACS-(2,2,2-trifluoroacetyl) 2,2,2-trifluoroethanethioate
SMILESO=C(SC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4F6O2S/c5-3(6,7)1(11)13-2(12)4(8,9)10
InChIKeyKDFWOHAJEXLOHU-UHFFFAOYSA-N
MW226.10 g/mol
LogP1.90
Rot. Bonds

About S-(2,2,2-trifluoroacetyl) 2,2,2-trifluoroethanethioate

S-(2,2,2-trifluoroacetyl) 2,2,2-trifluoroethanethioate (PubChem CID 14784660) has the molecular formula C4F6O2S and a molecular weight of 226.10 g/mol. Its IUPAC name is S-(2,2,2-trifluoroacetyl) 2,2,2-trifluoroethanethioate.

Molecular Properties

Compound NameS-(2,2,2-trifluoroacetyl) 2,2,2-trifluoroethanethioate
PubChem CID14784660
Molecular FormulaC4F6O2S
Molecular Weight226.10 g/mol
Exact Mass225.95
IUPAC NameS-(2,2,2-trifluoroacetyl) 2,2,2-trifluoroethanethioate
SMILESO=C(SC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4F6O2S/c5-3(6,7)1(11)13-2(12)4(8,9)10
InChIKeyKDFWOHAJEXLOHU-UHFFFAOYSA-N
XLogP1.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.10
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2,2,2-trifluoroacetyl) 2,2,2-trifluoroethanethioate?
The IUPAC name of S-(2,2,2-trifluoroacetyl) 2,2,2-trifluoroethanethioate (CID 14784660) is S-(2,2,2-trifluoroacetyl) 2,2,2-trifluoroethanethioate.
What is the SMILES notation for S-(2,2,2-trifluoroacetyl) 2,2,2-trifluoroethanethioate?
The canonical SMILES for S-(2,2,2-trifluoroacetyl) 2,2,2-trifluoroethanethioate is O=C(SC(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of S-(2,2,2-trifluoroacetyl) 2,2,2-trifluoroethanethioate?
The InChIKey is KDFWOHAJEXLOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4F6O2S/c5-3(6,7)1(11)13-2(12)4(8,9)10.
What are the key properties of S-(2,2,2-trifluoroacetyl) 2,2,2-trifluoroethanethioate?
S-(2,2,2-trifluoroacetyl) 2,2,2-trifluoroethanethioate has a molecular weight of 226.10 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2,2,2-trifluoroacetyl) 2,2,2-trifluoroethanethioate is sourced from PubChem (CID 14784660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).