ethyl 4-ethylsulfanyl-2-(2,2,2-trifluoroethylamino)butanoate

C10H18F3NO2S — CID 116504396

IUPACethyl 4-ethylsulfanyl-2-(2,2,2-trifluoroethylamino)butanoate
SMILESCCOC(=O)C(CCSCC)NCC(F)(F)F
InChIInChI=1S/C10H18F3NO2S/c1-3-16-9(15)8(5-6-17-4-2)14-7-10(11,12)13/h8,14H,3-7H2,1-2H3
InChIKeyYKYQDDKQIPLSBO-UHFFFAOYSA-N
MW273.32 g/mol
LogP2.21
Rot. Bonds8

About ethyl 4-ethylsulfanyl-2-(2,2,2-trifluoroethylamino)butanoate

ethyl 4-ethylsulfanyl-2-(2,2,2-trifluoroethylamino)butanoate (PubChem CID 116504396) has the molecular formula C10H18F3NO2S and a molecular weight of 273.32 g/mol. Its IUPAC name is ethyl 4-ethylsulfanyl-2-(2,2,2-trifluoroethylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-ethylsulfanyl-2-(2,2,2-trifluoroethylamino)butanoate
PubChem CID116504396
Molecular FormulaC10H18F3NO2S
Molecular Weight273.32 g/mol
Exact Mass273.10
IUPAC Nameethyl 4-ethylsulfanyl-2-(2,2,2-trifluoroethylamino)butanoate
SMILESCCOC(=O)C(CCSCC)NCC(F)(F)F
InChIInChI=1S/C10H18F3NO2S/c1-3-16-9(15)8(5-6-17-4-2)14-7-10(11,12)13/h8,14H,3-7H2,1-2H3
InChIKeyYKYQDDKQIPLSBO-UHFFFAOYSA-N
XLogP2.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

L-Methionine, N-(trifluoroacetyl)-, butyl ester
CID 520053
N-Trifluoroacetyl-L-methionine methyl ester
CID 11529009
N-acetyl-L-methionine ethyl ester
CID 7018240
l-Methionine, n-heptafluorobutyryl-, isobutyl ester
CID 13743578
l-Methionine, n-pentafluoropropionyl-, propyl ester
CID 13783254
Methionine, N-(trifluoroacetyl)-, butyl ester, L-
CID 13783317
l-Methionine, n-heptafluorobutyryl-, butyl ester
CID 85947036
l-Methionine, n-pentafluoropropionyl-, ethyl ester
CID 86238576
l-Methionine, n-pentafluoropropionyl-, butyl ester
CID 86238596
l-Methionine, n-heptafluorobutyryl-, ethyl ester
CID 86238650
l-Methionine, n-pentafluoropropionyl-, isobutyl ester
CID 91694298
N-(Heptafluorobutyryl)methionine propyl ester
CID 91694300

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethylsulfanyl-2-(2,2,2-trifluoroethylamino)butanoate?
The IUPAC name of ethyl 4-ethylsulfanyl-2-(2,2,2-trifluoroethylamino)butanoate (CID 116504396) is ethyl 4-ethylsulfanyl-2-(2,2,2-trifluoroethylamino)butanoate.
What is the SMILES notation for ethyl 4-ethylsulfanyl-2-(2,2,2-trifluoroethylamino)butanoate?
The canonical SMILES for ethyl 4-ethylsulfanyl-2-(2,2,2-trifluoroethylamino)butanoate is CCOC(=O)C(CCSCC)NCC(F)(F)F.
What is the InChIKey of ethyl 4-ethylsulfanyl-2-(2,2,2-trifluoroethylamino)butanoate?
The InChIKey is YKYQDDKQIPLSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO2S/c1-3-16-9(15)8(5-6-17-4-2)14-7-10(11,12)13/h8,14H,3-7H2,1-2H3.
What are the key properties of ethyl 4-ethylsulfanyl-2-(2,2,2-trifluoroethylamino)butanoate?
ethyl 4-ethylsulfanyl-2-(2,2,2-trifluoroethylamino)butanoate has a molecular weight of 273.32 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethylsulfanyl-2-(2,2,2-trifluoroethylamino)butanoate is sourced from PubChem (CID 116504396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).