5-[(2E,4E,6Z)-octa-2,4,6-trienoyl]-2-sulfanylbenzene-1,3-dicarbaldehyde

C16H14O3S — CID 90141474

IUPAC5-[(2E,4E,6Z)-octa-2,4,6-trienoyl]-2-sulfanylbenzene-1,3-dicarbaldehyde
SMILESC/C=C\C=C\C=C\C(=O)c1cc(C=O)c(S)c(C=O)c1
InChIInChI=1S/C16H14O3S/c1-2-3-4-5-6-7-15(19)12-8-13(10-17)16(20)14(9-12)11-18/h2-11,20H,1H3/b3-2-,5-4+,7-6+
InChIKeyANSFYKJWMAHITH-ZQCKCTFASA-N
MW286.35 g/mol
LogP3.47
Rot. Bonds6

About 5-[(2E,4E,6Z)-octa-2,4,6-trienoyl]-2-sulfanylbenzene-1,3-dicarbaldehyde

5-[(2E,4E,6Z)-octa-2,4,6-trienoyl]-2-sulfanylbenzene-1,3-dicarbaldehyde (PubChem CID 90141474) has the molecular formula C16H14O3S and a molecular weight of 286.35 g/mol. Its IUPAC name is 5-[(2E,4E,6Z)-octa-2,4,6-trienoyl]-2-sulfanylbenzene-1,3-dicarbaldehyde.

Molecular Properties

Compound Name5-[(2E,4E,6Z)-octa-2,4,6-trienoyl]-2-sulfanylbenzene-1,3-dicarbaldehyde
PubChem CID90141474
Molecular FormulaC16H14O3S
Molecular Weight286.35 g/mol
Exact Mass286.07
IUPAC Name5-[(2E,4E,6Z)-octa-2,4,6-trienoyl]-2-sulfanylbenzene-1,3-dicarbaldehyde
SMILESC/C=C\C=C\C=C\C(=O)c1cc(C=O)c(S)c(C=O)c1
InChIInChI=1S/C16H14O3S/c1-2-3-4-5-6-7-15(19)12-8-13(10-17)16(20)14(9-12)11-18/h2-11,20H,1H3/b3-2-,5-4+,7-6+
InChIKeyANSFYKJWMAHITH-ZQCKCTFASA-N
XLogP3.47
TPSA51.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[(2E,4E,6Z)-octa-2,4,6-trienoyl]-2-sulfanylbenzene-1,3-dicarbaldehyde?
The IUPAC name of 5-[(2E,4E,6Z)-octa-2,4,6-trienoyl]-2-sulfanylbenzene-1,3-dicarbaldehyde (CID 90141474) is 5-[(2E,4E,6Z)-octa-2,4,6-trienoyl]-2-sulfanylbenzene-1,3-dicarbaldehyde.
What is the SMILES notation for 5-[(2E,4E,6Z)-octa-2,4,6-trienoyl]-2-sulfanylbenzene-1,3-dicarbaldehyde?
The canonical SMILES for 5-[(2E,4E,6Z)-octa-2,4,6-trienoyl]-2-sulfanylbenzene-1,3-dicarbaldehyde is C/C=C\C=C\C=C\C(=O)c1cc(C=O)c(S)c(C=O)c1.
What is the InChIKey of 5-[(2E,4E,6Z)-octa-2,4,6-trienoyl]-2-sulfanylbenzene-1,3-dicarbaldehyde?
The InChIKey is ANSFYKJWMAHITH-ZQCKCTFASA-N. The full InChI is InChI=1S/C16H14O3S/c1-2-3-4-5-6-7-15(19)12-8-13(10-17)16(20)14(9-12)11-18/h2-11,20H,1H3/b3-2-,5-4+,7-6+.
What are the key properties of 5-[(2E,4E,6Z)-octa-2,4,6-trienoyl]-2-sulfanylbenzene-1,3-dicarbaldehyde?
5-[(2E,4E,6Z)-octa-2,4,6-trienoyl]-2-sulfanylbenzene-1,3-dicarbaldehyde has a molecular weight of 286.35 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E,4E,6Z)-octa-2,4,6-trienoyl]-2-sulfanylbenzene-1,3-dicarbaldehyde is sourced from PubChem (CID 90141474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).