ethyl 2-(benzylsulfanylmethyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate

C15H16F6O3S — CID 15312121

IUPACethyl 2-(benzylsulfanylmethyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate
SMILESCCOC(=O)C(CSCc1ccccc1)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H16F6O3S/c1-2-24-12(22)11(9-25-8-10-6-4-3-5-7-10)13(23,14(16,17)18)15(19,20)21/h3-7,11,23H,2,8-9H2,1H3
InChIKeyGOTHRYUQJBZQPZ-UHFFFAOYSA-N
MW390.35 g/mol
LogP3.95
Rot. Bonds7

About ethyl 2-(benzylsulfanylmethyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate

ethyl 2-(benzylsulfanylmethyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate (PubChem CID 15312121) has the molecular formula C15H16F6O3S and a molecular weight of 390.35 g/mol. Its IUPAC name is ethyl 2-(benzylsulfanylmethyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate.

Molecular Properties

Compound Nameethyl 2-(benzylsulfanylmethyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate
PubChem CID15312121
Molecular FormulaC15H16F6O3S
Molecular Weight390.35 g/mol
Exact Mass390.07
IUPAC Nameethyl 2-(benzylsulfanylmethyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate
SMILESCCOC(=O)C(CSCc1ccccc1)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H16F6O3S/c1-2-24-12(22)11(9-25-8-10-6-4-3-5-7-10)13(23,14(16,17)18)15(19,20)21/h3-7,11,23H,2,8-9H2,1H3
InChIKeyGOTHRYUQJBZQPZ-UHFFFAOYSA-N
XLogP3.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.35
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzylsulfanylmethyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate?
The IUPAC name of ethyl 2-(benzylsulfanylmethyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate (CID 15312121) is ethyl 2-(benzylsulfanylmethyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate.
What is the SMILES notation for ethyl 2-(benzylsulfanylmethyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate?
The canonical SMILES for ethyl 2-(benzylsulfanylmethyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate is CCOC(=O)C(CSCc1ccccc1)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl 2-(benzylsulfanylmethyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate?
The InChIKey is GOTHRYUQJBZQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F6O3S/c1-2-24-12(22)11(9-25-8-10-6-4-3-5-7-10)13(23,14(16,17)18)15(19,20)21/h3-7,11,23H,2,8-9H2,1H3.
What are the key properties of ethyl 2-(benzylsulfanylmethyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate?
ethyl 2-(benzylsulfanylmethyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate has a molecular weight of 390.35 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzylsulfanylmethyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate is sourced from PubChem (CID 15312121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).