2-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoic acid

C13H11F3O4S — CID 14116647

IUPAC2-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoic acid
SMILESCC(=O)SC(CC(=O)c1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C13H11F3O4S/c1-7(17)21-11(12(19)20)6-10(18)8-3-2-4-9(5-8)13(14,15)16/h2-5,11H,6H2,1H3,(H,19,20)
InChIKeyCDZOVUGKFLIHHJ-UHFFFAOYSA-N
MW320.29 g/mol
LogP3.01
Rot. Bonds5

About 2-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoic acid

2-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoic acid (PubChem CID 14116647) has the molecular formula C13H11F3O4S and a molecular weight of 320.29 g/mol. Its IUPAC name is 2-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name2-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoic acid
PubChem CID14116647
Molecular FormulaC13H11F3O4S
Molecular Weight320.29 g/mol
Exact Mass320.03
IUPAC Name2-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoic acid
SMILESCC(=O)SC(CC(=O)c1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C13H11F3O4S/c1-7(17)21-11(12(19)20)6-10(18)8-3-2-4-9(5-8)13(14,15)16/h2-5,11H,6H2,1H3,(H,19,20)
InChIKeyCDZOVUGKFLIHHJ-UHFFFAOYSA-N
XLogP3.01
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-iodo-1-[3-(trifluoromethyl)phenyl]ethanone
CID 22137990
4-oxo-2-phenyl-4-[3-(trifluoromethyl)phenyl]butanenitrile
CID 154093676
(2S)-2-[3-(trifluoromethyl)benzoyl]butanoic acid
CID 95048187
3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]propan-1-one
CID 11000484
1-[5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]furan-2-yl]propan-2-one
CID 44551336
2-(2-hydroxyphenyl)sulfanyl-1-[3-(trifluoromethyl)phenyl]ethanone
CID 141495057
2-[[3-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 43387176
2-methyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 79190473
N-(2-oxopropyl)-3-(trifluoromethyl)benzamide
CID 64997394
2-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 60798946
1-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione
CID 22947144
2-methylhexane;1-[3-(trifluoromethyl)phenyl]butan-1-one
CID 142809248

Frequently Asked Questions

What is the IUPAC name of 2-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoic acid?
The IUPAC name of 2-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoic acid (CID 14116647) is 2-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for 2-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoic acid?
The canonical SMILES for 2-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoic acid is CC(=O)SC(CC(=O)c1cccc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoic acid?
The InChIKey is CDZOVUGKFLIHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O4S/c1-7(17)21-11(12(19)20)6-10(18)8-3-2-4-9(5-8)13(14,15)16/h2-5,11H,6H2,1H3,(H,19,20).
What are the key properties of 2-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoic acid?
2-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoic acid has a molecular weight of 320.29 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 14116647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).