4-[4-(3-carboxypropylsulfanyl)phenyl]-4-oxobutanoic acid

C14H16O5S — CID 82165396

IUPAC4-[4-(3-carboxypropylsulfanyl)phenyl]-4-oxobutanoic acid
SMILESO=C(O)CCCSc1ccc(C(=O)CCC(=O)O)cc1
InChIInChI=1S/C14H16O5S/c15-12(7-8-14(18)19)10-3-5-11(6-4-10)20-9-1-2-13(16)17/h3-6H,1-2,7-9H2,(H,16,17)(H,18,19)
InChIKeyLAKQWKFROMOVSK-UHFFFAOYSA-N
MW296.34 g/mol
LogP2.69
Rot. Bonds9

About 4-[4-(3-carboxypropylsulfanyl)phenyl]-4-oxobutanoic acid

4-[4-(3-carboxypropylsulfanyl)phenyl]-4-oxobutanoic acid (PubChem CID 82165396) has the molecular formula C14H16O5S and a molecular weight of 296.34 g/mol. Its IUPAC name is 4-[4-(3-carboxypropylsulfanyl)phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(3-carboxypropylsulfanyl)phenyl]-4-oxobutanoic acid
PubChem CID82165396
Molecular FormulaC14H16O5S
Molecular Weight296.34 g/mol
Exact Mass296.07
IUPAC Name4-[4-(3-carboxypropylsulfanyl)phenyl]-4-oxobutanoic acid
SMILESO=C(O)CCCSc1ccc(C(=O)CCC(=O)O)cc1
InChIInChI=1S/C14H16O5S/c15-12(7-8-14(18)19)10-3-5-11(6-4-10)20-9-1-2-13(16)17/h3-6H,1-2,7-9H2,(H,16,17)(H,18,19)
InChIKeyLAKQWKFROMOVSK-UHFFFAOYSA-N
XLogP2.69
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(3-hydroxypropylsulfanyl)phenyl]-4-oxobutanoic acid
CID 82165392
4-[4-(2-hydroxyethylsulfanyl)phenyl]-4-oxobutanoic acid
CID 82165387
4-(4-tert-butylphenyl)sulfanylbutanoic acid
CID 20986950
4-(4-chlorophenyl)sulfanyl-1-phenylbutan-1-one
CID 43413037
4-[4-(4-carboxyphenyl)sulfanylbutylsulfanyl]benzoic acid
CID 101056117
4-(4-nitrophenyl)sulfanylbutanoic acid
CID 20986688
1-(4-nonylsulfanylphenyl)butan-1-one
CID 98903878
11-phenylsulfanylundecanoic acid
CID 4109674
4-[4-(4-methylsulfanylphenyl)phenyl]-4-oxobutanoic acid
CID 23005244
4-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]sulfanylbutanoic acid
CID 175602786
4-oxo-4-[4-[2-oxo-2-(propylamino)ethyl]sulfanylphenyl]butanoic acid
CID 94780296
1-(4-bromophenyl)-4-(4-methoxyphenyl)sulfanylbutan-1-one
CID 43218855

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-carboxypropylsulfanyl)phenyl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(3-carboxypropylsulfanyl)phenyl]-4-oxobutanoic acid (CID 82165396) is 4-[4-(3-carboxypropylsulfanyl)phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(3-carboxypropylsulfanyl)phenyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(3-carboxypropylsulfanyl)phenyl]-4-oxobutanoic acid is O=C(O)CCCSc1ccc(C(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-[4-(3-carboxypropylsulfanyl)phenyl]-4-oxobutanoic acid?
The InChIKey is LAKQWKFROMOVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5S/c15-12(7-8-14(18)19)10-3-5-11(6-4-10)20-9-1-2-13(16)17/h3-6H,1-2,7-9H2,(H,16,17)(H,18,19).
What are the key properties of 4-[4-(3-carboxypropylsulfanyl)phenyl]-4-oxobutanoic acid?
4-[4-(3-carboxypropylsulfanyl)phenyl]-4-oxobutanoic acid has a molecular weight of 296.34 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-carboxypropylsulfanyl)phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 82165396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).