ethyl 4,4,4-trifluoro-2-(phenylsulfanylmethyl)butanoate

C13H15F3O2S — CID 10447040

IUPACethyl 4,4,4-trifluoro-2-(phenylsulfanylmethyl)butanoate
SMILESCCOC(=O)C(CSc1ccccc1)CC(F)(F)F
InChIInChI=1S/C13H15F3O2S/c1-2-18-12(17)10(8-13(14,15)16)9-19-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3
InChIKeyOVEBELCISARERD-UHFFFAOYSA-N
MW292.32 g/mol
LogP3.91
Rot. Bonds6

About ethyl 4,4,4-trifluoro-2-(phenylsulfanylmethyl)butanoate

ethyl 4,4,4-trifluoro-2-(phenylsulfanylmethyl)butanoate (PubChem CID 10447040) has the molecular formula C13H15F3O2S and a molecular weight of 292.32 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-2-(phenylsulfanylmethyl)butanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-2-(phenylsulfanylmethyl)butanoate
PubChem CID10447040
Molecular FormulaC13H15F3O2S
Molecular Weight292.32 g/mol
Exact Mass292.07
IUPAC Nameethyl 4,4,4-trifluoro-2-(phenylsulfanylmethyl)butanoate
SMILESCCOC(=O)C(CSc1ccccc1)CC(F)(F)F
InChIInChI=1S/C13H15F3O2S/c1-2-18-12(17)10(8-13(14,15)16)9-19-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3
InChIKeyOVEBELCISARERD-UHFFFAOYSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-phenylsulfanyl-2-(phenylsulfanylmethyl)propanoate
CID 13347330
diethyl 2-(2-phenylsulfanylacetyl)propanedioate
CID 65143774
ethyl (2R)-2-phenyl-2-(trifluoromethylsulfanyl)acetate
CID 125473024
dipropan-2-yl 2-(phenylsulfanylmethyl)butanedioate
CID 23276005
ethyl 2-hydroxy-3-(4-phenylphenyl)sulfanylpropanoate
CID 23332067
ethyl (2S)-2-hydroxy-3-(4-phenylphenyl)sulfanylpropanoate
CID 129389889
ethyl 3,3,3-trifluoro-2-phenylpropanoate
CID 10399031
1-O-benzyl 4-O-methyl 2-(phenylsulfanylmethyl)butanedioate
CID 86280207
(2R)-2-amino-3-phenylsulfanylpropanoic acid;hydrochloride
CID 13192756
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl 2-hydroxy-2-phenylsulfanylacetate
CID 101019068
ethyl 2-amino-2-phenylsulfanylacetate
CID 53443199

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-2-(phenylsulfanylmethyl)butanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-2-(phenylsulfanylmethyl)butanoate (CID 10447040) is ethyl 4,4,4-trifluoro-2-(phenylsulfanylmethyl)butanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-2-(phenylsulfanylmethyl)butanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-2-(phenylsulfanylmethyl)butanoate is CCOC(=O)C(CSc1ccccc1)CC(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-2-(phenylsulfanylmethyl)butanoate?
The InChIKey is OVEBELCISARERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2S/c1-2-18-12(17)10(8-13(14,15)16)9-19-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3.
What are the key properties of ethyl 4,4,4-trifluoro-2-(phenylsulfanylmethyl)butanoate?
ethyl 4,4,4-trifluoro-2-(phenylsulfanylmethyl)butanoate has a molecular weight of 292.32 g/mol, XLogP of 3.91, 6 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-2-(phenylsulfanylmethyl)butanoate is sourced from PubChem (CID 10447040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).