(2Z,4E)-5-(1,1-dioxothian-3-yl)penta-2,4-dienoic acid

C10H14O4S — CID 115037792

IUPAC(2Z,4E)-5-(1,1-dioxothian-3-yl)penta-2,4-dienoic acid
SMILESO=C(O)/C=C\C=C\C1CCCS(=O)(=O)C1
InChIInChI=1S/C10H14O4S/c11-10(12)6-2-1-4-9-5-3-7-15(13,14)8-9/h1-2,4,6,9H,3,5,7-8H2,(H,11,12)/b4-1+,6-2-
InChIKeyGJGQXQITZNDZTF-REUFWYNESA-N
MW230.28 g/mol
LogP1.01
Rot. Bonds3

About (2Z,4E)-5-(1,1-dioxothian-3-yl)penta-2,4-dienoic acid

(2Z,4E)-5-(1,1-dioxothian-3-yl)penta-2,4-dienoic acid (PubChem CID 115037792) has the molecular formula C10H14O4S and a molecular weight of 230.28 g/mol. Its IUPAC name is (2Z,4E)-5-(1,1-dioxothian-3-yl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E)-5-(1,1-dioxothian-3-yl)penta-2,4-dienoic acid
PubChem CID115037792
Molecular FormulaC10H14O4S
Molecular Weight230.28 g/mol
Exact Mass230.06
IUPAC Name(2Z,4E)-5-(1,1-dioxothian-3-yl)penta-2,4-dienoic acid
SMILESO=C(O)/C=C\C=C\C1CCCS(=O)(=O)C1
InChIInChI=1S/C10H14O4S/c11-10(12)6-2-1-4-9-5-3-7-15(13,14)8-9/h1-2,4,6,9H,3,5,7-8H2,(H,11,12)/b4-1+,6-2-
InChIKeyGJGQXQITZNDZTF-REUFWYNESA-N
XLogP1.01
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-(1,1-dioxothian-3-yl)penta-2,4-dienoic acid?
The IUPAC name of (2Z,4E)-5-(1,1-dioxothian-3-yl)penta-2,4-dienoic acid (CID 115037792) is (2Z,4E)-5-(1,1-dioxothian-3-yl)penta-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E)-5-(1,1-dioxothian-3-yl)penta-2,4-dienoic acid?
The canonical SMILES for (2Z,4E)-5-(1,1-dioxothian-3-yl)penta-2,4-dienoic acid is O=C(O)/C=C\C=C\C1CCCS(=O)(=O)C1.
What is the InChIKey of (2Z,4E)-5-(1,1-dioxothian-3-yl)penta-2,4-dienoic acid?
The InChIKey is GJGQXQITZNDZTF-REUFWYNESA-N. The full InChI is InChI=1S/C10H14O4S/c11-10(12)6-2-1-4-9-5-3-7-15(13,14)8-9/h1-2,4,6,9H,3,5,7-8H2,(H,11,12)/b4-1+,6-2-.
What are the key properties of (2Z,4E)-5-(1,1-dioxothian-3-yl)penta-2,4-dienoic acid?
(2Z,4E)-5-(1,1-dioxothian-3-yl)penta-2,4-dienoic acid has a molecular weight of 230.28 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-(1,1-dioxothian-3-yl)penta-2,4-dienoic acid is sourced from PubChem (CID 115037792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).