2-acetylsulfanyl-4-oxo-4-(4-phenoxyphenyl)butanoic acid

C18H16O5S — CID 13276500

IUPAC2-acetylsulfanyl-4-oxo-4-(4-phenoxyphenyl)butanoic acid
SMILESCC(=O)SC(CC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C18H16O5S/c1-12(19)24-17(18(21)22)11-16(20)13-7-9-15(10-8-13)23-14-5-3-2-4-6-14/h2-10,17H,11H2,1H3,(H,21,22)
InChIKeyRBRGPQCRHCZOAQ-UHFFFAOYSA-N
MW344.39 g/mol
LogP3.78
Rot. Bonds7

About 2-acetylsulfanyl-4-oxo-4-(4-phenoxyphenyl)butanoic acid

2-acetylsulfanyl-4-oxo-4-(4-phenoxyphenyl)butanoic acid (PubChem CID 13276500) has the molecular formula C18H16O5S and a molecular weight of 344.39 g/mol. Its IUPAC name is 2-acetylsulfanyl-4-oxo-4-(4-phenoxyphenyl)butanoic acid.

Molecular Properties

Compound Name2-acetylsulfanyl-4-oxo-4-(4-phenoxyphenyl)butanoic acid
PubChem CID13276500
Molecular FormulaC18H16O5S
Molecular Weight344.39 g/mol
Exact Mass344.07
IUPAC Name2-acetylsulfanyl-4-oxo-4-(4-phenoxyphenyl)butanoic acid
SMILESCC(=O)SC(CC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C18H16O5S/c1-12(19)24-17(18(21)22)11-16(20)13-7-9-15(10-8-13)23-14-5-3-2-4-6-14/h2-10,17H,11H2,1H3,(H,21,22)
InChIKeyRBRGPQCRHCZOAQ-UHFFFAOYSA-N
XLogP3.78
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-acetylsulfanyl-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
CID 13476430
ethyl 2-ethylsulfanyl-4-oxo-4-(4-phenoxyphenyl)butanoate
CID 13459906
ethyl 2-(2-methylpropanoylsulfanyl)-4-oxo-4-(4-phenoxyphenyl)butanoate
CID 13459926
2-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 14116647
2-fluoro-1-(4-phenoxyphenyl)ethanone
CID 141218544
2-acetylsulfanyl-4-(2,4-dimethylphenyl)-4-oxobutanoic acid
CID 13476437
3-methoxy-1-(4-phenoxyphenyl)propan-1-one
CID 82051058
S-(3-oxo-1,3-diphenylpropyl) ethanethioate
CID 46859202
ethane;[4-(4-phenoxybenzoyl)phenyl]-(4-phenoxyphenyl)methanone
CID 142280871
1-[4-(4-acetylphenoxy)phenyl]-2-phenylethanone
CID 102402149
(2S)-2-(4-methoxyphenyl)sulfanyl-1,4-diphenylbutane-1,4-dione
CID 1471338
oxalic acid;1-(4-phenoxyphenyl)-2-(propan-2-ylamino)ethanone
CID 19597477

Frequently Asked Questions

What is the IUPAC name of 2-acetylsulfanyl-4-oxo-4-(4-phenoxyphenyl)butanoic acid?
The IUPAC name of 2-acetylsulfanyl-4-oxo-4-(4-phenoxyphenyl)butanoic acid (CID 13276500) is 2-acetylsulfanyl-4-oxo-4-(4-phenoxyphenyl)butanoic acid.
What is the SMILES notation for 2-acetylsulfanyl-4-oxo-4-(4-phenoxyphenyl)butanoic acid?
The canonical SMILES for 2-acetylsulfanyl-4-oxo-4-(4-phenoxyphenyl)butanoic acid is CC(=O)SC(CC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)O.
What is the InChIKey of 2-acetylsulfanyl-4-oxo-4-(4-phenoxyphenyl)butanoic acid?
The InChIKey is RBRGPQCRHCZOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5S/c1-12(19)24-17(18(21)22)11-16(20)13-7-9-15(10-8-13)23-14-5-3-2-4-6-14/h2-10,17H,11H2,1H3,(H,21,22).
What are the key properties of 2-acetylsulfanyl-4-oxo-4-(4-phenoxyphenyl)butanoic acid?
2-acetylsulfanyl-4-oxo-4-(4-phenoxyphenyl)butanoic acid has a molecular weight of 344.39 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetylsulfanyl-4-oxo-4-(4-phenoxyphenyl)butanoic acid is sourced from PubChem (CID 13276500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).