2-(2,2,2-trifluoroethoxy)ethane-1,1-dithiol

C4H7F3OS2 — CID 130347004

IUPAC2-(2,2,2-trifluoroethoxy)ethane-1,1-dithiol
SMILESFC(F)(F)COCC(S)S
InChIInChI=1S/C4H7F3OS2/c5-4(6,7)2-8-1-3(9)10/h3,9-10H,1-2H2
InChIKeyNBXLUQPMMKHWMU-UHFFFAOYSA-N
MW192.23 g/mol
LogP1.75
Rot. Bonds3

About 2-(2,2,2-trifluoroethoxy)ethane-1,1-dithiol

2-(2,2,2-trifluoroethoxy)ethane-1,1-dithiol (PubChem CID 130347004) has the molecular formula C4H7F3OS2 and a molecular weight of 192.23 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethoxy)ethane-1,1-dithiol.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethoxy)ethane-1,1-dithiol
PubChem CID130347004
Molecular FormulaC4H7F3OS2
Molecular Weight192.23 g/mol
Exact Mass191.99
IUPAC Name2-(2,2,2-trifluoroethoxy)ethane-1,1-dithiol
SMILESFC(F)(F)COCC(S)S
InChIInChI=1S/C4H7F3OS2/c5-4(6,7)2-8-1-3(9)10/h3,9-10H,1-2H2
InChIKeyNBXLUQPMMKHWMU-UHFFFAOYSA-N
XLogP1.75
TPSA9.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.23
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethoxy)ethane-1,1-dithiol?
The IUPAC name of 2-(2,2,2-trifluoroethoxy)ethane-1,1-dithiol (CID 130347004) is 2-(2,2,2-trifluoroethoxy)ethane-1,1-dithiol.
What is the SMILES notation for 2-(2,2,2-trifluoroethoxy)ethane-1,1-dithiol?
The canonical SMILES for 2-(2,2,2-trifluoroethoxy)ethane-1,1-dithiol is FC(F)(F)COCC(S)S.
What is the InChIKey of 2-(2,2,2-trifluoroethoxy)ethane-1,1-dithiol?
The InChIKey is NBXLUQPMMKHWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3OS2/c5-4(6,7)2-8-1-3(9)10/h3,9-10H,1-2H2.
What are the key properties of 2-(2,2,2-trifluoroethoxy)ethane-1,1-dithiol?
2-(2,2,2-trifluoroethoxy)ethane-1,1-dithiol has a molecular weight of 192.23 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethoxy)ethane-1,1-dithiol is sourced from PubChem (CID 130347004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).