ethyl 4-methylsulfanyl-2-(trifluoromethylsulfanyl)butanoate

C8H13F3O2S2 — CID 132505523

IUPACethyl 4-methylsulfanyl-2-(trifluoromethylsulfanyl)butanoate
SMILESCCOC(=O)C(CCSC)SC(F)(F)F
InChIInChI=1S/C8H13F3O2S2/c1-3-13-7(12)6(4-5-14-2)15-8(9,10)11/h6H,3-5H2,1-2H3
InChIKeyZABUBWKWAOAXQL-UHFFFAOYSA-N
MW262.32 g/mol
LogP2.92
Rot. Bonds6

About ethyl 4-methylsulfanyl-2-(trifluoromethylsulfanyl)butanoate

ethyl 4-methylsulfanyl-2-(trifluoromethylsulfanyl)butanoate (PubChem CID 132505523) has the molecular formula C8H13F3O2S2 and a molecular weight of 262.32 g/mol. Its IUPAC name is ethyl 4-methylsulfanyl-2-(trifluoromethylsulfanyl)butanoate.

Molecular Properties

Compound Nameethyl 4-methylsulfanyl-2-(trifluoromethylsulfanyl)butanoate
PubChem CID132505523
Molecular FormulaC8H13F3O2S2
Molecular Weight262.32 g/mol
Exact Mass262.03
IUPAC Nameethyl 4-methylsulfanyl-2-(trifluoromethylsulfanyl)butanoate
SMILESCCOC(=O)C(CCSC)SC(F)(F)F
InChIInChI=1S/C8H13F3O2S2/c1-3-13-7(12)6(4-5-14-2)15-8(9,10)11/h6H,3-5H2,1-2H3
InChIKeyZABUBWKWAOAXQL-UHFFFAOYSA-N
XLogP2.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methionyl butyrate
CID 85520
Ethyl 4-(acetylthio)butyrate
CID 54048924
Ethyl 3-(trifluoromethylthio)propionate
CID 10584238
Ethyl 3-(2,2,2-trifluoroacetyl)sulfanylpropanoate
CID 10847034
3-(Methylthio)propyl 2,2,2-trifluoroacetate
CID 23019448
Bis[2-(heptafluorobutyryloxy)ethyl]sulfide
CID 14574865
5-(Trifluoromethylsulfanyl)pentyl acetate
CID 118612419
Ethyl 3-butylsulfanyl-4,4,4-trifluorobutanoate
CID 14062055
But-2-ynyl 3-(trifluoromethylsulfanyl)propanoate
CID 102158034
Diethyl 3-trifluoromethyl-2-thiahexane-1,6-dioate
CID 129877416
Bis[2-(heptafluobutyryloxy)propyl]sulfide
CID 136664379
(2-Ethoxycarbothioylsulfanyl-4,5,5,5-tetrafluoropentyl) acetate
CID 138971699

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methylsulfanyl-2-(trifluoromethylsulfanyl)butanoate?
The IUPAC name of ethyl 4-methylsulfanyl-2-(trifluoromethylsulfanyl)butanoate (CID 132505523) is ethyl 4-methylsulfanyl-2-(trifluoromethylsulfanyl)butanoate.
What is the SMILES notation for ethyl 4-methylsulfanyl-2-(trifluoromethylsulfanyl)butanoate?
The canonical SMILES for ethyl 4-methylsulfanyl-2-(trifluoromethylsulfanyl)butanoate is CCOC(=O)C(CCSC)SC(F)(F)F.
What is the InChIKey of ethyl 4-methylsulfanyl-2-(trifluoromethylsulfanyl)butanoate?
The InChIKey is ZABUBWKWAOAXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O2S2/c1-3-13-7(12)6(4-5-14-2)15-8(9,10)11/h6H,3-5H2,1-2H3.
What are the key properties of ethyl 4-methylsulfanyl-2-(trifluoromethylsulfanyl)butanoate?
ethyl 4-methylsulfanyl-2-(trifluoromethylsulfanyl)butanoate has a molecular weight of 262.32 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methylsulfanyl-2-(trifluoromethylsulfanyl)butanoate is sourced from PubChem (CID 132505523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).