(2E,4E)-5-phenylsulfanylpenta-2,4-dienoic acid

C11H10O2S — CID 15721222

IUPAC(2E,4E)-5-phenylsulfanylpenta-2,4-dienoic acid
SMILESO=C(O)/C=C/C=C/Sc1ccccc1
InChIInChI=1S/C11H10O2S/c12-11(13)8-4-5-9-14-10-6-2-1-3-7-10/h1-9H,(H,12,13)/b8-4+,9-5+
InChIKeyFPHJGOJBCGUMCE-KBXRYBNXSA-N
MW206.27 g/mol
LogP2.93
Rot. Bonds4

About (2E,4E)-5-phenylsulfanylpenta-2,4-dienoic acid

(2E,4E)-5-phenylsulfanylpenta-2,4-dienoic acid (PubChem CID 15721222) has the molecular formula C11H10O2S and a molecular weight of 206.27 g/mol. Its IUPAC name is (2E,4E)-5-phenylsulfanylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-phenylsulfanylpenta-2,4-dienoic acid
PubChem CID15721222
Molecular FormulaC11H10O2S
Molecular Weight206.27 g/mol
Exact Mass206.04
IUPAC Name(2E,4E)-5-phenylsulfanylpenta-2,4-dienoic acid
SMILESO=C(O)/C=C/C=C/Sc1ccccc1
InChIInChI=1S/C11H10O2S/c12-11(13)8-4-5-9-14-10-6-2-1-3-7-10/h1-9H,(H,12,13)/b8-4+,9-5+
InChIKeyFPHJGOJBCGUMCE-KBXRYBNXSA-N
XLogP2.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

azane;(E)-3-phenylsulfanylprop-2-enoic acid
CID 131666969
3-phenylsulfanylprop-2-enoate
CID 4914453
[(1E,3E)-4-bromobuta-1,3-dienyl]sulfanylbenzene
CID 11791331
[(1E,3Z)-hexa-1,3,5-trienyl]sulfanylbenzene
CID 163422709
(E)-1-phenylsulfanylpent-1-en-3-one
CID 14224807
[(1Z)-buta-1,3-dienyl]sulfanylbenzene
CID 5367968
(E)-1-phenyl-4-phenylsulfanylbut-3-en-2-one
CID 175599085
3-(3-chlorophenyl)sulfanylprop-2-enoic acid
CID 79888927
3-(4-aminophenyl)sulfanylprop-2-enoic acid
CID 79889344
(E)-3-pyridin-4-ylsulfanylprop-2-enoic acid
CID 18002515
5-phenylpenta-2,4-dienoic acid;hydrochloride
CID 173012318
(E)-N-(2,3-dimethylphenyl)-3-phenylsulfanylprop-2-enamide
CID 9069905

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-phenylsulfanylpenta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-phenylsulfanylpenta-2,4-dienoic acid (CID 15721222) is (2E,4E)-5-phenylsulfanylpenta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-phenylsulfanylpenta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-phenylsulfanylpenta-2,4-dienoic acid is O=C(O)/C=C/C=C/Sc1ccccc1.
What is the InChIKey of (2E,4E)-5-phenylsulfanylpenta-2,4-dienoic acid?
The InChIKey is FPHJGOJBCGUMCE-KBXRYBNXSA-N. The full InChI is InChI=1S/C11H10O2S/c12-11(13)8-4-5-9-14-10-6-2-1-3-7-10/h1-9H,(H,12,13)/b8-4+,9-5+.
What are the key properties of (2E,4E)-5-phenylsulfanylpenta-2,4-dienoic acid?
(2E,4E)-5-phenylsulfanylpenta-2,4-dienoic acid has a molecular weight of 206.27 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-phenylsulfanylpenta-2,4-dienoic acid is sourced from PubChem (CID 15721222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).