2-[(2E,4E,6E)-8-(1,3-benzodithiol-2-ylidene)octa-2,4,6-trienylidene]-1,3-benzodithiole

C22H16S4 — CID 101260755

IUPAC2-[(2E,4E,6E)-8-(1,3-benzodithiol-2-ylidene)octa-2,4,6-trienylidene]-1,3-benzodithiole
SMILESC(/C=C/C=C/C=C/C=C1Sc2ccccc2S1)=C1Sc2ccccc2S1
InChIInChI=1S/C22H16S4/c1(3-5-15-21-23-17-11-7-8-12-18(17)24-21)2-4-6-16-22-25-19-13-9-10-14-20(19)26-22/h1-16H/b2-1+,5-3+,6-4+
InChIKeyIKHLFLQUMKVYIL-CRQXNEITSA-N
MW408.64 g/mol
LogP8.13
Rot. Bonds4

About 2-[(2E,4E,6E)-8-(1,3-benzodithiol-2-ylidene)octa-2,4,6-trienylidene]-1,3-benzodithiole

2-[(2E,4E,6E)-8-(1,3-benzodithiol-2-ylidene)octa-2,4,6-trienylidene]-1,3-benzodithiole (PubChem CID 101260755) has the molecular formula C22H16S4 and a molecular weight of 408.64 g/mol. Its IUPAC name is 2-[(2E,4E,6E)-8-(1,3-benzodithiol-2-ylidene)octa-2,4,6-trienylidene]-1,3-benzodithiole.

Molecular Properties

Compound Name2-[(2E,4E,6E)-8-(1,3-benzodithiol-2-ylidene)octa-2,4,6-trienylidene]-1,3-benzodithiole
PubChem CID101260755
Molecular FormulaC22H16S4
Molecular Weight408.64 g/mol
Exact Mass408.01
IUPAC Name2-[(2E,4E,6E)-8-(1,3-benzodithiol-2-ylidene)octa-2,4,6-trienylidene]-1,3-benzodithiole
SMILESC(/C=C/C=C/C=C/C=C1Sc2ccccc2S1)=C1Sc2ccccc2S1
InChIInChI=1S/C22H16S4/c1(3-5-15-21-23-17-11-7-8-12-18(17)24-21)2-4-6-16-22-25-19-13-9-10-14-20(19)26-22/h1-16H/b2-1+,5-3+,6-4+
InChIKeyIKHLFLQUMKVYIL-CRQXNEITSA-N
XLogP8.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.64
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4E,6E)-8-(1,3-benzodithiol-2-ylidene)octa-2,4,6-trienylidene]-1,3-benzodithiole?
The IUPAC name of 2-[(2E,4E,6E)-8-(1,3-benzodithiol-2-ylidene)octa-2,4,6-trienylidene]-1,3-benzodithiole (CID 101260755) is 2-[(2E,4E,6E)-8-(1,3-benzodithiol-2-ylidene)octa-2,4,6-trienylidene]-1,3-benzodithiole.
What is the SMILES notation for 2-[(2E,4E,6E)-8-(1,3-benzodithiol-2-ylidene)octa-2,4,6-trienylidene]-1,3-benzodithiole?
The canonical SMILES for 2-[(2E,4E,6E)-8-(1,3-benzodithiol-2-ylidene)octa-2,4,6-trienylidene]-1,3-benzodithiole is C(/C=C/C=C/C=C/C=C1Sc2ccccc2S1)=C1Sc2ccccc2S1.
What is the InChIKey of 2-[(2E,4E,6E)-8-(1,3-benzodithiol-2-ylidene)octa-2,4,6-trienylidene]-1,3-benzodithiole?
The InChIKey is IKHLFLQUMKVYIL-CRQXNEITSA-N. The full InChI is InChI=1S/C22H16S4/c1(3-5-15-21-23-17-11-7-8-12-18(17)24-21)2-4-6-16-22-25-19-13-9-10-14-20(19)26-22/h1-16H/b2-1+,5-3+,6-4+.
What are the key properties of 2-[(2E,4E,6E)-8-(1,3-benzodithiol-2-ylidene)octa-2,4,6-trienylidene]-1,3-benzodithiole?
2-[(2E,4E,6E)-8-(1,3-benzodithiol-2-ylidene)octa-2,4,6-trienylidene]-1,3-benzodithiole has a molecular weight of 408.64 g/mol, XLogP of 8.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4E,6E)-8-(1,3-benzodithiol-2-ylidene)octa-2,4,6-trienylidene]-1,3-benzodithiole is sourced from PubChem (CID 101260755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).