(2Z,4E)-5-(thian-4-yl)penta-2,4-dienoic acid

C10H14O2S — CID 115021472

IUPAC(2Z,4E)-5-(thian-4-yl)penta-2,4-dienoic acid
SMILESO=C(O)/C=C\C=C\C1CCSCC1
InChIInChI=1S/C10H14O2S/c11-10(12)4-2-1-3-9-5-7-13-8-6-9/h1-4,9H,5-8H2,(H,11,12)/b3-1+,4-2-
InChIKeyKJZIHVQQSLUGCJ-TZFCGSKZSA-N
MW198.29 g/mol
LogP2.33
Rot. Bonds3

About (2Z,4E)-5-(thian-4-yl)penta-2,4-dienoic acid

(2Z,4E)-5-(thian-4-yl)penta-2,4-dienoic acid (PubChem CID 115021472) has the molecular formula C10H14O2S and a molecular weight of 198.29 g/mol. Its IUPAC name is (2Z,4E)-5-(thian-4-yl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E)-5-(thian-4-yl)penta-2,4-dienoic acid
PubChem CID115021472
Molecular FormulaC10H14O2S
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Name(2Z,4E)-5-(thian-4-yl)penta-2,4-dienoic acid
SMILESO=C(O)/C=C\C=C\C1CCSCC1
InChIInChI=1S/C10H14O2S/c11-10(12)4-2-1-3-9-5-7-13-8-6-9/h1-4,9H,5-8H2,(H,11,12)/b3-1+,4-2-
InChIKeyKJZIHVQQSLUGCJ-TZFCGSKZSA-N
XLogP2.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.33
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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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-(thian-4-yl)penta-2,4-dienoic acid?
The IUPAC name of (2Z,4E)-5-(thian-4-yl)penta-2,4-dienoic acid (CID 115021472) is (2Z,4E)-5-(thian-4-yl)penta-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E)-5-(thian-4-yl)penta-2,4-dienoic acid?
The canonical SMILES for (2Z,4E)-5-(thian-4-yl)penta-2,4-dienoic acid is O=C(O)/C=C\C=C\C1CCSCC1.
What is the InChIKey of (2Z,4E)-5-(thian-4-yl)penta-2,4-dienoic acid?
The InChIKey is KJZIHVQQSLUGCJ-TZFCGSKZSA-N. The full InChI is InChI=1S/C10H14O2S/c11-10(12)4-2-1-3-9-5-7-13-8-6-9/h1-4,9H,5-8H2,(H,11,12)/b3-1+,4-2-.
What are the key properties of (2Z,4E)-5-(thian-4-yl)penta-2,4-dienoic acid?
(2Z,4E)-5-(thian-4-yl)penta-2,4-dienoic acid has a molecular weight of 198.29 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-(thian-4-yl)penta-2,4-dienoic acid is sourced from PubChem (CID 115021472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).