(E)-4-oxo-2-phenyl-4-sulfanylbut-2-enoic acid

C10H8O3S — CID 87803476

IUPAC(E)-4-oxo-2-phenyl-4-sulfanylbut-2-enoic acid
SMILESO=C(S)/C=C(/C(=O)O)c1ccccc1
InChIInChI=1S/C10H8O3S/c11-9(14)6-8(10(12)13)7-4-2-1-3-5-7/h1-6H,(H,11,14)(H,12,13)/b8-6+
InChIKeyOCSZJDZRNNPYLI-SOFGYWHQSA-N
MW208.24 g/mol
LogP1.61
Rot. Bonds3

About (E)-4-oxo-2-phenyl-4-sulfanylbut-2-enoic acid

(E)-4-oxo-2-phenyl-4-sulfanylbut-2-enoic acid (PubChem CID 87803476) has the molecular formula C10H8O3S and a molecular weight of 208.24 g/mol. Its IUPAC name is (E)-4-oxo-2-phenyl-4-sulfanylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-2-phenyl-4-sulfanylbut-2-enoic acid
PubChem CID87803476
Molecular FormulaC10H8O3S
Molecular Weight208.24 g/mol
Exact Mass208.02
IUPAC Name(E)-4-oxo-2-phenyl-4-sulfanylbut-2-enoic acid
SMILESO=C(S)/C=C(/C(=O)O)c1ccccc1
InChIInChI=1S/C10H8O3S/c11-9(14)6-8(10(12)13)7-4-2-1-3-5-7/h1-6H,(H,11,14)(H,12,13)/b8-6+
InChIKeyOCSZJDZRNNPYLI-SOFGYWHQSA-N
XLogP1.61
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-(methylamino)-4-oxo-2-phenylbut-2-enoic acid;(E)-4-(methylamino)-4-oxo-2-phenylbut-2-enoic acid
CID 44889659
(Z)-4-oxo-3-phenyl-4-sulfanylbut-2-enoic acid
CID 87803480
4-oxo-3-phenyl-4-sulfanylbut-2-enoic acid
CID 57141144
4-oxo-2-phenyl-4-(2-phenylhydrazinyl)but-2-enoic acid
CID 1484331
(Z)-1,2,4-triphenylbut-2-ene-1,4-dione
CID 5369696
2-hydroxy-5-phenylhexa-2,4-dienedioic acid
CID 71424281
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
(Z)-3-cyano-2-phenylprop-2-enoic acid
CID 18415171
1,2-diphenylethane-1,2-dione bromide
CID 86754555
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
1,2-diphenylethane-1,2-dione;iron
CID 70488368

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-2-phenyl-4-sulfanylbut-2-enoic acid?
The IUPAC name of (E)-4-oxo-2-phenyl-4-sulfanylbut-2-enoic acid (CID 87803476) is (E)-4-oxo-2-phenyl-4-sulfanylbut-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-2-phenyl-4-sulfanylbut-2-enoic acid?
The canonical SMILES for (E)-4-oxo-2-phenyl-4-sulfanylbut-2-enoic acid is O=C(S)/C=C(/C(=O)O)c1ccccc1.
What is the InChIKey of (E)-4-oxo-2-phenyl-4-sulfanylbut-2-enoic acid?
The InChIKey is OCSZJDZRNNPYLI-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H8O3S/c11-9(14)6-8(10(12)13)7-4-2-1-3-5-7/h1-6H,(H,11,14)(H,12,13)/b8-6+.
What are the key properties of (E)-4-oxo-2-phenyl-4-sulfanylbut-2-enoic acid?
(E)-4-oxo-2-phenyl-4-sulfanylbut-2-enoic acid has a molecular weight of 208.24 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-2-phenyl-4-sulfanylbut-2-enoic acid is sourced from PubChem (CID 87803476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).