sodium 2,2,2-trifluoroethoxymethanedithioate

C3H2F3NaOS2 — CID 101181625

IUPACsodium 2,2,2-trifluoroethoxymethanedithioate
SMILESFC(F)(F)COC(=S)[S-].[Na+]
InChIInChI=1S/C3H3F3OS2.Na/c4-3(5,6)1-7-2(8)9;/h1H2,(H,8,9);/q;+1/p-1
InChIKeyKSUBUMGTYQZVDK-UHFFFAOYSA-M
MW198.17 g/mol
LogP-1.60
Rot. Bonds1

About sodium 2,2,2-trifluoroethoxymethanedithioate

sodium 2,2,2-trifluoroethoxymethanedithioate (PubChem CID 101181625) has the molecular formula C3H2F3NaOS2 and a molecular weight of 198.17 g/mol. Its IUPAC name is sodium 2,2,2-trifluoroethoxymethanedithioate.

Molecular Properties

Compound Namesodium 2,2,2-trifluoroethoxymethanedithioate
PubChem CID101181625
Molecular FormulaC3H2F3NaOS2
Molecular Weight198.17 g/mol
Exact Mass197.94
IUPAC Namesodium 2,2,2-trifluoroethoxymethanedithioate
SMILESFC(F)(F)COC(=S)[S-].[Na+]
InChIInChI=1S/C3H3F3OS2.Na/c4-3(5,6)1-7-2(8)9;/h1H2,(H,8,9);/q;+1/p-1
InChIKeyKSUBUMGTYQZVDK-UHFFFAOYSA-M
XLogP-1.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 5-1.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

Potassium trifluoroethyl xanthate
CID 11745979
2,2,2-trifluoroethoxymethanedithioic Acid
CID 11745980
O-(2,2,2-trifluoroethyl) methanethioate
CID 87599536
CID 102256303
CID 102256303

Frequently Asked Questions

What is the IUPAC name of sodium 2,2,2-trifluoroethoxymethanedithioate?
The IUPAC name of sodium 2,2,2-trifluoroethoxymethanedithioate (CID 101181625) is sodium 2,2,2-trifluoroethoxymethanedithioate.
What is the SMILES notation for sodium 2,2,2-trifluoroethoxymethanedithioate?
The canonical SMILES for sodium 2,2,2-trifluoroethoxymethanedithioate is FC(F)(F)COC(=S)[S-].[Na+].
What is the InChIKey of sodium 2,2,2-trifluoroethoxymethanedithioate?
The InChIKey is KSUBUMGTYQZVDK-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H3F3OS2.Na/c4-3(5,6)1-7-2(8)9;/h1H2,(H,8,9);/q;+1/p-1.
What are the key properties of sodium 2,2,2-trifluoroethoxymethanedithioate?
sodium 2,2,2-trifluoroethoxymethanedithioate has a molecular weight of 198.17 g/mol, XLogP of -1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,2,2-trifluoroethoxymethanedithioate is sourced from PubChem (CID 101181625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).