4-oxo-4-[4-(4-sulfanylbut-1-enyl)phenyl]butanoic acid

C14H16O3S — CID 170479249

IUPAC4-oxo-4-[4-(4-sulfanylbut-1-enyl)phenyl]butanoic acid
SMILESO=C(O)CCC(=O)c1ccc(C=CCCS)cc1
InChIInChI=1S/C14H16O3S/c15-13(8-9-14(16)17)12-6-4-11(5-7-12)3-1-2-10-18/h1,3-7,18H,2,8-10H2,(H,16,17)
InChIKeyOLVRDAQKBJUFFG-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.07
Rot. Bonds7

About 4-oxo-4-[4-(4-sulfanylbut-1-enyl)phenyl]butanoic acid

4-oxo-4-[4-(4-sulfanylbut-1-enyl)phenyl]butanoic acid (PubChem CID 170479249) has the molecular formula C14H16O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is 4-oxo-4-[4-(4-sulfanylbut-1-enyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[4-(4-sulfanylbut-1-enyl)phenyl]butanoic acid
PubChem CID170479249
Molecular FormulaC14H16O3S
Molecular Weight264.35 g/mol
Exact Mass264.08
IUPAC Name4-oxo-4-[4-(4-sulfanylbut-1-enyl)phenyl]butanoic acid
SMILESO=C(O)CCC(=O)c1ccc(C=CCCS)cc1
InChIInChI=1S/C14H16O3S/c15-13(8-9-14(16)17)12-6-4-11(5-7-12)3-1-2-10-18/h1,3-7,18H,2,8-10H2,(H,16,17)
InChIKeyOLVRDAQKBJUFFG-UHFFFAOYSA-N
XLogP3.07
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-sulfanylbut-1-enyl)phenyl]butanoic acid
CID 170479159
4-[4-(2-cyanoethenyl)phenyl]-4-oxobutanoic acid
CID 169484261
4-oxo-4-[4-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]butanoic acid
CID 170494968
(E)-1,7-diphenylhept-6-en-1-one
CID 5369755
5-(4-hydroxyphenyl)pent-4-enoic acid
CID 67881983
(E)-1-(4-chlorophenyl)-5-phenylpent-4-en-1-one
CID 11346279
(E)-5-phenylpent-4-enoic acid
CID 5370650
2-methyl-4-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478599
CID 89129165
CID 89129165
4-(4-methylphenyl)but-3-ene-1-thiol
CID 170477722
(E)-6-(4-bromophenyl)hex-5-enoic acid
CID 14939379
6-(4-cyanophenyl)hex-5-enoic acid
CID 54023642

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[4-(4-sulfanylbut-1-enyl)phenyl]butanoic acid?
The IUPAC name of 4-oxo-4-[4-(4-sulfanylbut-1-enyl)phenyl]butanoic acid (CID 170479249) is 4-oxo-4-[4-(4-sulfanylbut-1-enyl)phenyl]butanoic acid.
What is the SMILES notation for 4-oxo-4-[4-(4-sulfanylbut-1-enyl)phenyl]butanoic acid?
The canonical SMILES for 4-oxo-4-[4-(4-sulfanylbut-1-enyl)phenyl]butanoic acid is O=C(O)CCC(=O)c1ccc(C=CCCS)cc1.
What is the InChIKey of 4-oxo-4-[4-(4-sulfanylbut-1-enyl)phenyl]butanoic acid?
The InChIKey is OLVRDAQKBJUFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3S/c15-13(8-9-14(16)17)12-6-4-11(5-7-12)3-1-2-10-18/h1,3-7,18H,2,8-10H2,(H,16,17).
What are the key properties of 4-oxo-4-[4-(4-sulfanylbut-1-enyl)phenyl]butanoic acid?
4-oxo-4-[4-(4-sulfanylbut-1-enyl)phenyl]butanoic acid has a molecular weight of 264.35 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[4-(4-sulfanylbut-1-enyl)phenyl]butanoic acid is sourced from PubChem (CID 170479249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).