2,2,2-trifluoroethoxymethanedithioic acid

C3H3F3OS2 — CID 11745980

IUPAC2,2,2-trifluoroethoxymethanedithioic acid
SMILESFC(F)(F)COC(=S)S
InChIInChI=1S/C3H3F3OS2/c4-3(5,6)1-7-2(8)9/h1H2,(H,8,9)
InChIKeyRRVZROYBGJPOFB-UHFFFAOYSA-N
MW176.18 g/mol
LogP1.78
Rot. Bonds1

About 2,2,2-trifluoroethoxymethanedithioic acid

2,2,2-trifluoroethoxymethanedithioic acid (PubChem CID 11745980) has the molecular formula C3H3F3OS2 and a molecular weight of 176.18 g/mol. Its IUPAC name is 2,2,2-trifluoroethoxymethanedithioic acid.

Molecular Properties

Compound Name2,2,2-trifluoroethoxymethanedithioic acid
PubChem CID11745980
Molecular FormulaC3H3F3OS2
Molecular Weight176.18 g/mol
Exact Mass175.96
IUPAC Name2,2,2-trifluoroethoxymethanedithioic acid
SMILESFC(F)(F)COC(=S)S
InChIInChI=1S/C3H3F3OS2/c4-3(5,6)1-7-2(8)9/h1H2,(H,8,9)
InChIKeyRRVZROYBGJPOFB-UHFFFAOYSA-N
XLogP1.78
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethoxymethanedithioic acid?
The IUPAC name of 2,2,2-trifluoroethoxymethanedithioic acid (CID 11745980) is 2,2,2-trifluoroethoxymethanedithioic acid.
What is the SMILES notation for 2,2,2-trifluoroethoxymethanedithioic acid?
The canonical SMILES for 2,2,2-trifluoroethoxymethanedithioic acid is FC(F)(F)COC(=S)S.
What is the InChIKey of 2,2,2-trifluoroethoxymethanedithioic acid?
The InChIKey is RRVZROYBGJPOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3F3OS2/c4-3(5,6)1-7-2(8)9/h1H2,(H,8,9).
What are the key properties of 2,2,2-trifluoroethoxymethanedithioic acid?
2,2,2-trifluoroethoxymethanedithioic acid has a molecular weight of 176.18 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethoxymethanedithioic acid is sourced from PubChem (CID 11745980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).