5-phenyl-2-sulfanylpenta-2,4-dienoic acid

C11H10O2S — CID 965917

IUPAC5-phenyl-2-sulfanylpenta-2,4-dienoic acid
SMILESO=C(O)C(S)=CC=Cc1ccccc1
InChIInChI=1S/C11H10O2S/c12-11(13)10(14)8-4-7-9-5-2-1-3-6-9/h1-8,14H,(H,12,13)
InChIKeyJOPSFFUFGFILRK-UHFFFAOYSA-N
MW206.27 g/mol
LogP2.60
Rot. Bonds3

About 5-phenyl-2-sulfanylpenta-2,4-dienoic acid

5-phenyl-2-sulfanylpenta-2,4-dienoic acid (PubChem CID 965917) has the molecular formula C11H10O2S and a molecular weight of 206.27 g/mol. Its IUPAC name is 5-phenyl-2-sulfanylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name5-phenyl-2-sulfanylpenta-2,4-dienoic acid
PubChem CID965917
Molecular FormulaC11H10O2S
Molecular Weight206.27 g/mol
Exact Mass206.04
IUPAC Name5-phenyl-2-sulfanylpenta-2,4-dienoic acid
SMILESO=C(O)C(S)=CC=Cc1ccccc1
InChIInChI=1S/C11H10O2S/c12-11(13)10(14)8-4-7-9-5-2-1-3-6-9/h1-8,14H,(H,12,13)
InChIKeyJOPSFFUFGFILRK-UHFFFAOYSA-N
XLogP2.60
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-sulfanylpenta-2,4-dienoic acid?
The IUPAC name of 5-phenyl-2-sulfanylpenta-2,4-dienoic acid (CID 965917) is 5-phenyl-2-sulfanylpenta-2,4-dienoic acid.
What is the SMILES notation for 5-phenyl-2-sulfanylpenta-2,4-dienoic acid?
The canonical SMILES for 5-phenyl-2-sulfanylpenta-2,4-dienoic acid is O=C(O)C(S)=CC=Cc1ccccc1.
What is the InChIKey of 5-phenyl-2-sulfanylpenta-2,4-dienoic acid?
The InChIKey is JOPSFFUFGFILRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2S/c12-11(13)10(14)8-4-7-9-5-2-1-3-6-9/h1-8,14H,(H,12,13).
What are the key properties of 5-phenyl-2-sulfanylpenta-2,4-dienoic acid?
5-phenyl-2-sulfanylpenta-2,4-dienoic acid has a molecular weight of 206.27 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-sulfanylpenta-2,4-dienoic acid is sourced from PubChem (CID 965917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).