ethyl 4,4,4-trifluoro-3-methylsulfanylbutanoate

C7H11F3O2S — CID 87203298

IUPACethyl 4,4,4-trifluoro-3-methylsulfanylbutanoate
SMILESCCOC(=O)CC(SC)C(F)(F)F
InChIInChI=1S/C7H11F3O2S/c1-3-12-6(11)4-5(13-2)7(8,9)10/h5H,3-4H2,1-2H3
InChIKeySWURXPLSJTYWOI-UHFFFAOYSA-N
MW216.22 g/mol
LogP2.23
Rot. Bonds4

About ethyl 4,4,4-trifluoro-3-methylsulfanylbutanoate

ethyl 4,4,4-trifluoro-3-methylsulfanylbutanoate (PubChem CID 87203298) has the molecular formula C7H11F3O2S and a molecular weight of 216.22 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-3-methylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-3-methylsulfanylbutanoate
PubChem CID87203298
Molecular FormulaC7H11F3O2S
Molecular Weight216.22 g/mol
Exact Mass216.04
IUPAC Nameethyl 4,4,4-trifluoro-3-methylsulfanylbutanoate
SMILESCCOC(=O)CC(SC)C(F)(F)F
InChIInChI=1S/C7H11F3O2S/c1-3-12-6(11)4-5(13-2)7(8,9)10/h5H,3-4H2,1-2H3
InChIKeySWURXPLSJTYWOI-UHFFFAOYSA-N
XLogP2.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-3-methylsulfanylbutanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-3-methylsulfanylbutanoate (CID 87203298) is ethyl 4,4,4-trifluoro-3-methylsulfanylbutanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-3-methylsulfanylbutanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-3-methylsulfanylbutanoate is CCOC(=O)CC(SC)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-3-methylsulfanylbutanoate?
The InChIKey is SWURXPLSJTYWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O2S/c1-3-12-6(11)4-5(13-2)7(8,9)10/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 4,4,4-trifluoro-3-methylsulfanylbutanoate?
ethyl 4,4,4-trifluoro-3-methylsulfanylbutanoate has a molecular weight of 216.22 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-3-methylsulfanylbutanoate is sourced from PubChem (CID 87203298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).