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

C8H11F3O3S — CID 88774571

IUPAC(3,4,4-trifluoro-1-sulfanylbutyl) 3-oxobutanoate
SMILESCC(=O)CC(=O)OC(S)CC(F)C(F)F
InChIInChI=1S/C8H11F3O3S/c1-4(12)2-6(13)14-7(15)3-5(9)8(10)11/h5,7-8,15H,2-3H2,1H3
InChIKeyZZTPYFJBCQRXNT-UHFFFAOYSA-N
MW244.23 g/mol
LogP1.76
Rot. Bonds6

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

(3,4,4-trifluoro-1-sulfanylbutyl) 3-oxobutanoate (PubChem CID 88774571) has the molecular formula C8H11F3O3S and a molecular weight of 244.23 g/mol. Its IUPAC name is (3,4,4-trifluoro-1-sulfanylbutyl) 3-oxobutanoate.

Molecular Properties

Compound Name(3,4,4-trifluoro-1-sulfanylbutyl) 3-oxobutanoate
PubChem CID88774571
Molecular FormulaC8H11F3O3S
Molecular Weight244.23 g/mol
Exact Mass244.04
IUPAC Name(3,4,4-trifluoro-1-sulfanylbutyl) 3-oxobutanoate
SMILESCC(=O)CC(=O)OC(S)CC(F)C(F)F
InChIInChI=1S/C8H11F3O3S/c1-4(12)2-6(13)14-7(15)3-5(9)8(10)11/h5,7-8,15H,2-3H2,1H3
InChIKeyZZTPYFJBCQRXNT-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

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CID 53729309
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CID 54321236
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CID 88602117
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CID 88774569
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CID 118349819
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Frequently Asked Questions

What is the IUPAC name of (3,4,4-trifluoro-1-sulfanylbutyl) 3-oxobutanoate?
The IUPAC name of (3,4,4-trifluoro-1-sulfanylbutyl) 3-oxobutanoate (CID 88774571) is (3,4,4-trifluoro-1-sulfanylbutyl) 3-oxobutanoate.
What is the SMILES notation for (3,4,4-trifluoro-1-sulfanylbutyl) 3-oxobutanoate?
The canonical SMILES for (3,4,4-trifluoro-1-sulfanylbutyl) 3-oxobutanoate is CC(=O)CC(=O)OC(S)CC(F)C(F)F.
What is the InChIKey of (3,4,4-trifluoro-1-sulfanylbutyl) 3-oxobutanoate?
The InChIKey is ZZTPYFJBCQRXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O3S/c1-4(12)2-6(13)14-7(15)3-5(9)8(10)11/h5,7-8,15H,2-3H2,1H3.
What are the key properties of (3,4,4-trifluoro-1-sulfanylbutyl) 3-oxobutanoate?
(3,4,4-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 (3,4,4-trifluoro-1-sulfanylbutyl) 3-oxobutanoate is sourced from PubChem (CID 88774571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).