1,1,1-trifluoro-2-methylsulfinylsulfanylethane

C3H5F3OS2 — CID 135345255

IUPAC1,1,1-trifluoro-2-methylsulfinylsulfanylethane
SMILESCS(=O)SCC(F)(F)F
InChIInChI=1S/C3H5F3OS2/c1-9(7)8-2-3(4,5)6/h2H2,1H3
InChIKeyLWYWADNJKNUURU-UHFFFAOYSA-N
MW178.20 g/mol
LogP1.58
Rot. Bonds2

About 1,1,1-trifluoro-2-methylsulfinylsulfanylethane

1,1,1-trifluoro-2-methylsulfinylsulfanylethane (PubChem CID 135345255) has the molecular formula C3H5F3OS2 and a molecular weight of 178.20 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-methylsulfinylsulfanylethane.

Molecular Properties

Compound Name1,1,1-trifluoro-2-methylsulfinylsulfanylethane
PubChem CID135345255
Molecular FormulaC3H5F3OS2
Molecular Weight178.20 g/mol
Exact Mass177.97
IUPAC Name1,1,1-trifluoro-2-methylsulfinylsulfanylethane
SMILESCS(=O)SCC(F)(F)F
InChIInChI=1S/C3H5F3OS2/c1-9(7)8-2-3(4,5)6/h2H2,1H3
InChIKeyLWYWADNJKNUURU-UHFFFAOYSA-N
XLogP1.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.20
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-methylsulfinylsulfanylethane?
The IUPAC name of 1,1,1-trifluoro-2-methylsulfinylsulfanylethane (CID 135345255) is 1,1,1-trifluoro-2-methylsulfinylsulfanylethane.
What is the SMILES notation for 1,1,1-trifluoro-2-methylsulfinylsulfanylethane?
The canonical SMILES for 1,1,1-trifluoro-2-methylsulfinylsulfanylethane is CS(=O)SCC(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-methylsulfinylsulfanylethane?
The InChIKey is LWYWADNJKNUURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5F3OS2/c1-9(7)8-2-3(4,5)6/h2H2,1H3.
What are the key properties of 1,1,1-trifluoro-2-methylsulfinylsulfanylethane?
1,1,1-trifluoro-2-methylsulfinylsulfanylethane has a molecular weight of 178.20 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-methylsulfinylsulfanylethane is sourced from PubChem (CID 135345255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).