1,1,1-trifluoro-2-(1-methylsulfanylethoxy)ethane

C5H9F3OS — CID 139323234

IUPAC1,1,1-trifluoro-2-(1-methylsulfanylethoxy)ethane
SMILESCSC(C)OCC(F)(F)F
InChIInChI=1S/C5H9F3OS/c1-4(10-2)9-3-5(6,7)8/h4H,3H2,1-2H3
InChIKeyBFDAVJMOIPUMTD-UHFFFAOYSA-N
MW174.19 g/mol
LogP2.27
Rot. Bonds3

About 1,1,1-trifluoro-2-(1-methylsulfanylethoxy)ethane

1,1,1-trifluoro-2-(1-methylsulfanylethoxy)ethane (PubChem CID 139323234) has the molecular formula C5H9F3OS and a molecular weight of 174.19 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(1-methylsulfanylethoxy)ethane.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(1-methylsulfanylethoxy)ethane
PubChem CID139323234
Molecular FormulaC5H9F3OS
Molecular Weight174.19 g/mol
Exact Mass174.03
IUPAC Name1,1,1-trifluoro-2-(1-methylsulfanylethoxy)ethane
SMILESCSC(C)OCC(F)(F)F
InChIInChI=1S/C5H9F3OS/c1-4(10-2)9-3-5(6,7)8/h4H,3H2,1-2H3
InChIKeyBFDAVJMOIPUMTD-UHFFFAOYSA-N
XLogP2.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.19
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(1-methylsulfanylethoxy)ethane?
The IUPAC name of 1,1,1-trifluoro-2-(1-methylsulfanylethoxy)ethane (CID 139323234) is 1,1,1-trifluoro-2-(1-methylsulfanylethoxy)ethane.
What is the SMILES notation for 1,1,1-trifluoro-2-(1-methylsulfanylethoxy)ethane?
The canonical SMILES for 1,1,1-trifluoro-2-(1-methylsulfanylethoxy)ethane is CSC(C)OCC(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-(1-methylsulfanylethoxy)ethane?
The InChIKey is BFDAVJMOIPUMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3OS/c1-4(10-2)9-3-5(6,7)8/h4H,3H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-2-(1-methylsulfanylethoxy)ethane?
1,1,1-trifluoro-2-(1-methylsulfanylethoxy)ethane has a molecular weight of 174.19 g/mol, XLogP of 2.27, 3 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-(1-methylsulfanylethoxy)ethane is sourced from PubChem (CID 139323234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).