4-(4-methylphenyl)-4-oxo-2-(trifluoromethyl)butanethioic S-acid

C12H11F3O2S — CID 130365785

IUPAC4-(4-methylphenyl)-4-oxo-2-(trifluoromethyl)butanethioic S-acid
SMILESCc1ccc(C(=O)CC(C(=O)S)C(F)(F)F)cc1
InChIInChI=1S/C12H11F3O2S/c1-7-2-4-8(5-3-7)10(16)6-9(11(17)18)12(13,14)15/h2-5,9H,6H2,1H3,(H,17,18)
InChIKeyFXMISUCSQPQYKN-UHFFFAOYSA-N
MW276.28 g/mol
LogP3.20
Rot. Bonds4

About 4-(4-methylphenyl)-4-oxo-2-(trifluoromethyl)butanethioic S-acid

4-(4-methylphenyl)-4-oxo-2-(trifluoromethyl)butanethioic S-acid (PubChem CID 130365785) has the molecular formula C12H11F3O2S and a molecular weight of 276.28 g/mol. Its IUPAC name is 4-(4-methylphenyl)-4-oxo-2-(trifluoromethyl)butanethioic S-acid.

Molecular Properties

Compound Name4-(4-methylphenyl)-4-oxo-2-(trifluoromethyl)butanethioic S-acid
PubChem CID130365785
Molecular FormulaC12H11F3O2S
Molecular Weight276.28 g/mol
Exact Mass276.04
IUPAC Name4-(4-methylphenyl)-4-oxo-2-(trifluoromethyl)butanethioic S-acid
SMILESCc1ccc(C(=O)CC(C(=O)S)C(F)(F)F)cc1
InChIInChI=1S/C12H11F3O2S/c1-7-2-4-8(5-3-7)10(16)6-9(11(17)18)12(13,14)15/h2-5,9H,6H2,1H3,(H,17,18)
InChIKeyFXMISUCSQPQYKN-UHFFFAOYSA-N
XLogP3.20
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)-4-nitro-3-(trifluoromethyl)pentan-1-one
CID 102218326
3-amino-1-(4-methylphenyl)butan-1-one
CID 55254036
4,4,4-trichloro-3-hydroxy-1-(4-methylphenyl)butan-1-one
CID 2775711
4-bromo-4,4-difluoro-1-(4-methylphenyl)butan-1-one
CID 102224011
3-amino-5,5-dimethyl-1-(4-methylphenyl)hexan-1-one
CID 116614561
4,4,4-trifluoro-3-hydroxy-3-methyl-1-(4-methylphenyl)butan-1-one
CID 11791463
3-fluoro-1-(4-methylphenyl)propan-1-one
CID 89142724
4,4,4-trifluoro-1-(4-methylphenyl)-3-(3-methyl-2-pyridin-2-ylphenyl)butan-1-one
CID 132578946
3-(4-methylbenzoyl)-5-(4-methylphenyl)-5-oxopentanoic acid
CID 154173226
1,3-bis(4-chlorophenyl)-5-(4-methylphenyl)pentane-1,5-dione
CID 66572947
2-bromo-2-[(1R)-3-(4-methylphenyl)-3-oxo-1-phenylpropyl]propanedinitrile
CID 7728242
methyl (2R,3S)-2-isocyano-5-(4-methylphenyl)-5-oxo-2-phenyl-3-(trifluoromethyl)pentanoate
CID 122403551

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-4-oxo-2-(trifluoromethyl)butanethioic S-acid?
The IUPAC name of 4-(4-methylphenyl)-4-oxo-2-(trifluoromethyl)butanethioic S-acid (CID 130365785) is 4-(4-methylphenyl)-4-oxo-2-(trifluoromethyl)butanethioic S-acid.
What is the SMILES notation for 4-(4-methylphenyl)-4-oxo-2-(trifluoromethyl)butanethioic S-acid?
The canonical SMILES for 4-(4-methylphenyl)-4-oxo-2-(trifluoromethyl)butanethioic S-acid is Cc1ccc(C(=O)CC(C(=O)S)C(F)(F)F)cc1.
What is the InChIKey of 4-(4-methylphenyl)-4-oxo-2-(trifluoromethyl)butanethioic S-acid?
The InChIKey is FXMISUCSQPQYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O2S/c1-7-2-4-8(5-3-7)10(16)6-9(11(17)18)12(13,14)15/h2-5,9H,6H2,1H3,(H,17,18).
What are the key properties of 4-(4-methylphenyl)-4-oxo-2-(trifluoromethyl)butanethioic S-acid?
4-(4-methylphenyl)-4-oxo-2-(trifluoromethyl)butanethioic S-acid has a molecular weight of 276.28 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-4-oxo-2-(trifluoromethyl)butanethioic S-acid is sourced from PubChem (CID 130365785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).