(3,3,4-trifluoro-1-sulfanylbutyl) 3-oxobutanoate

C8H11F3O3S — CID 88774569

IUPAC(3,3,4-trifluoro-1-sulfanylbutyl) 3-oxobutanoate
SMILESCC(=O)CC(=O)OC(S)CC(F)(F)CF
InChIInChI=1S/C8H11F3O3S/c1-5(12)2-6(13)14-7(15)3-8(10,11)4-9/h7,15H,2-4H2,1H3
InChIKeyLZIDQIXEJJKDDB-UHFFFAOYSA-N
MW244.23 g/mol
LogP1.76
Rot. Bonds6

About (3,3,4-trifluoro-1-sulfanylbutyl) 3-oxobutanoate

(3,3,4-trifluoro-1-sulfanylbutyl) 3-oxobutanoate (PubChem CID 88774569) has the molecular formula C8H11F3O3S and a molecular weight of 244.23 g/mol. Its IUPAC name is (3,3,4-trifluoro-1-sulfanylbutyl) 3-oxobutanoate.

Molecular Properties

Compound Name(3,3,4-trifluoro-1-sulfanylbutyl) 3-oxobutanoate
PubChem CID88774569
Molecular FormulaC8H11F3O3S
Molecular Weight244.23 g/mol
Exact Mass244.04
IUPAC Name(3,3,4-trifluoro-1-sulfanylbutyl) 3-oxobutanoate
SMILESCC(=O)CC(=O)OC(S)CC(F)(F)CF
InChIInChI=1S/C8H11F3O3S/c1-5(12)2-6(13)14-7(15)3-8(10,11)4-9/h7,15H,2-4H2,1H3
InChIKeyLZIDQIXEJJKDDB-UHFFFAOYSA-N
XLogP1.76
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.23
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-oxo-4-sulfanylbutanoate
CID 53486789
Ethyl 2-(dimethyl-lambda4-sulfanylidene)-4,4,4-trifluoro-3-oxobutanoate
CID 135075686
Thioacetessigester
CID 88605114
Ethyl 3-oxo-2-(trifluoromethylthio)butanecarboxylate
CID 13778306
Butyl 2,2-difluoro-3-oxobutanoate
CID 12070545
n-Butyl trifluoroacetoacetate
CID 13879198
Butyl 2,2,4-trifluoro-3-oxobutanoate
CID 53729309
2-(2,2,2-Trifluoroethylsulfanyl)ethyl 3-oxobutanoate
CID 54321236
Ethyl 4,4,4-trifluoro-3-oxo-2-sulfanylbutanoate
CID 88602117
(3,4,4-Trifluoro-1-sulfanylbutyl) 3-oxobutanoate
CID 88774571
Butyl 4,4-difluoro-3-oxobutanoate
CID 118349819
Ethane;ethyl 4,4,4-trifluoro-3-oxobutanoate
CID 142046858

Frequently Asked Questions

What is the IUPAC name of (3,3,4-trifluoro-1-sulfanylbutyl) 3-oxobutanoate?
The IUPAC name of (3,3,4-trifluoro-1-sulfanylbutyl) 3-oxobutanoate (CID 88774569) is (3,3,4-trifluoro-1-sulfanylbutyl) 3-oxobutanoate.
What is the SMILES notation for (3,3,4-trifluoro-1-sulfanylbutyl) 3-oxobutanoate?
The canonical SMILES for (3,3,4-trifluoro-1-sulfanylbutyl) 3-oxobutanoate is CC(=O)CC(=O)OC(S)CC(F)(F)CF.
What is the InChIKey of (3,3,4-trifluoro-1-sulfanylbutyl) 3-oxobutanoate?
The InChIKey is LZIDQIXEJJKDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O3S/c1-5(12)2-6(13)14-7(15)3-8(10,11)4-9/h7,15H,2-4H2,1H3.
What are the key properties of (3,3,4-trifluoro-1-sulfanylbutyl) 3-oxobutanoate?
(3,3,4-trifluoro-1-sulfanylbutyl) 3-oxobutanoate has a molecular weight of 244.23 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,4-trifluoro-1-sulfanylbutyl) 3-oxobutanoate is sourced from PubChem (CID 88774569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).