1,1,2,2-tetrafluoro-1-methylsulfanyl-3-(1,2,2-trifluoroethenoxy)propane

C6H5F7OS — CID 86186090

IUPAC1,1,2,2-tetrafluoro-1-methylsulfanyl-3-(1,2,2-trifluoroethenoxy)propane
SMILESCSC(F)(F)C(F)(F)COC(F)=C(F)F
InChIInChI=1S/C6H5F7OS/c1-15-6(12,13)5(10,11)2-14-4(9)3(7)8/h2H2,1H3
InChIKeyWXJLPTJAENDYHE-UHFFFAOYSA-N
MW258.16 g/mol
LogP3.63
Rot. Bonds5

About 1,1,2,2-tetrafluoro-1-methylsulfanyl-3-(1,2,2-trifluoroethenoxy)propane

1,1,2,2-tetrafluoro-1-methylsulfanyl-3-(1,2,2-trifluoroethenoxy)propane (PubChem CID 86186090) has the molecular formula C6H5F7OS and a molecular weight of 258.16 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-1-methylsulfanyl-3-(1,2,2-trifluoroethenoxy)propane.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-1-methylsulfanyl-3-(1,2,2-trifluoroethenoxy)propane
PubChem CID86186090
Molecular FormulaC6H5F7OS
Molecular Weight258.16 g/mol
Exact Mass257.99
IUPAC Name1,1,2,2-tetrafluoro-1-methylsulfanyl-3-(1,2,2-trifluoroethenoxy)propane
SMILESCSC(F)(F)C(F)(F)COC(F)=C(F)F
InChIInChI=1S/C6H5F7OS/c1-15-6(12,13)5(10,11)2-14-4(9)3(7)8/h2H2,1H3
InChIKeyWXJLPTJAENDYHE-UHFFFAOYSA-N
XLogP3.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1,1,2,2-tetrafluoro-1-methylsulfanyl-3-(1,2,2-trifluoroethenoxy)propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-1-methylsulfanyl-3-(1,2,2-trifluoroethenoxy)propane?
The IUPAC name of 1,1,2,2-tetrafluoro-1-methylsulfanyl-3-(1,2,2-trifluoroethenoxy)propane (CID 86186090) is 1,1,2,2-tetrafluoro-1-methylsulfanyl-3-(1,2,2-trifluoroethenoxy)propane.
What is the SMILES notation for 1,1,2,2-tetrafluoro-1-methylsulfanyl-3-(1,2,2-trifluoroethenoxy)propane?
The canonical SMILES for 1,1,2,2-tetrafluoro-1-methylsulfanyl-3-(1,2,2-trifluoroethenoxy)propane is CSC(F)(F)C(F)(F)COC(F)=C(F)F.
What is the InChIKey of 1,1,2,2-tetrafluoro-1-methylsulfanyl-3-(1,2,2-trifluoroethenoxy)propane?
The InChIKey is WXJLPTJAENDYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F7OS/c1-15-6(12,13)5(10,11)2-14-4(9)3(7)8/h2H2,1H3.
What are the key properties of 1,1,2,2-tetrafluoro-1-methylsulfanyl-3-(1,2,2-trifluoroethenoxy)propane?
1,1,2,2-tetrafluoro-1-methylsulfanyl-3-(1,2,2-trifluoroethenoxy)propane has a molecular weight of 258.16 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-1-methylsulfanyl-3-(1,2,2-trifluoroethenoxy)propane is sourced from PubChem (CID 86186090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).