[(1S)-2-ethoxy-1-ethylsulfanyl-2-oxoethyl] 2,2,2-trifluoroacetate

C8H11F3O4S — CID 125486002

IUPAC[(1S)-2-ethoxy-1-ethylsulfanyl-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESCCOC(=O)[C@@H](OC(=O)C(F)(F)F)SCC
InChIInChI=1S/C8H11F3O4S/c1-3-14-5(12)6(16-4-2)15-7(13)8(9,10)11/h6H,3-4H2,1-2H3/t6-/m0/s1
InChIKeyWWMNNQFNJKUIMO-LURJTMIESA-N
MW260.23 g/mol
LogP1.73
Rot. Bonds5

About [(1S)-2-ethoxy-1-ethylsulfanyl-2-oxoethyl] 2,2,2-trifluoroacetate

[(1S)-2-ethoxy-1-ethylsulfanyl-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 125486002) has the molecular formula C8H11F3O4S and a molecular weight of 260.23 g/mol. Its IUPAC name is [(1S)-2-ethoxy-1-ethylsulfanyl-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1S)-2-ethoxy-1-ethylsulfanyl-2-oxoethyl] 2,2,2-trifluoroacetate
PubChem CID125486002
Molecular FormulaC8H11F3O4S
Molecular Weight260.23 g/mol
Exact Mass260.03
IUPAC Name[(1S)-2-ethoxy-1-ethylsulfanyl-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESCCOC(=O)[C@@H](OC(=O)C(F)(F)F)SCC
InChIInChI=1S/C8H11F3O4S/c1-3-14-5(12)6(16-4-2)15-7(13)8(9,10)11/h6H,3-4H2,1-2H3/t6-/m0/s1
InChIKeyWWMNNQFNJKUIMO-LURJTMIESA-N
XLogP1.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.23
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,4,7,10,13-Pentaoxa-16-thiacyclooctadecane-5,9-dione
CID 326431
[1-(1,1-Difluoro-2-methoxy-2-oxoethyl)sulfanyl-2-methoxy-2-oxoethyl] 2,2,2-trifluoroacetate
CID 21592761
Methyl 4,4-difluoro-5-oxo-1,3-oxathiolane-2-carboxylate
CID 21592762
2-[2-[1,1,2-Trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethoxy]ethaneperoxoic acid
CID 139484091
1,4-Dioxa-7,10-dithiacyclododecane-2,3-dione
CID 16104526
methyl (2S)-2-acetyloxy-2-propan-2-ylsulfanylacetate
CID 134936727
[1-(1,1-Difluoro-2-methoxy-2-oxoethyl)sulfinyl-2-methoxy-2-oxoethyl] 2,2,2-trifluoroacetate
CID 23237576
Methyl 2-(2-acetyloxyethylsulfanyl)-2,2-difluoroacetate
CID 101250128
[(1R)-2-ethoxy-1-ethylsulfanyl-2-oxoethyl] 2,2,2-trifluoroacetate
CID 125486005
1,4,7,10-Tetraoxa-13-thiacyclopentadecane-3,11,14-trione
CID 559653
Ethyl 2-(2-ethylsulfanylethoxy)acetate
CID 58139832
2-O-(2-ethylsulfanylethyl) 1-O-(2-methylsulfanylethyl) oxalate
CID 88606926

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-ethoxy-1-ethylsulfanyl-2-oxoethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1S)-2-ethoxy-1-ethylsulfanyl-2-oxoethyl] 2,2,2-trifluoroacetate (CID 125486002) is [(1S)-2-ethoxy-1-ethylsulfanyl-2-oxoethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1S)-2-ethoxy-1-ethylsulfanyl-2-oxoethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1S)-2-ethoxy-1-ethylsulfanyl-2-oxoethyl] 2,2,2-trifluoroacetate is CCOC(=O)[C@@H](OC(=O)C(F)(F)F)SCC.
What is the InChIKey of [(1S)-2-ethoxy-1-ethylsulfanyl-2-oxoethyl] 2,2,2-trifluoroacetate?
The InChIKey is WWMNNQFNJKUIMO-LURJTMIESA-N. The full InChI is InChI=1S/C8H11F3O4S/c1-3-14-5(12)6(16-4-2)15-7(13)8(9,10)11/h6H,3-4H2,1-2H3/t6-/m0/s1.
What are the key properties of [(1S)-2-ethoxy-1-ethylsulfanyl-2-oxoethyl] 2,2,2-trifluoroacetate?
[(1S)-2-ethoxy-1-ethylsulfanyl-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 260.23 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-ethoxy-1-ethylsulfanyl-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 125486002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).