2-[(E)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethenyl]anthracene-9,10-dione

C24H16O2S6 — CID 122203412

IUPAC2-[(E)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethenyl]anthracene-9,10-dione
SMILESCSC1=C(SC)SC(=C2SC=C(/C=C/c3ccc4c(c3)C(=O)c3ccccc3C4=O)S2)S1
InChIInChI=1S/C24H16O2S6/c1-27-21-22(28-2)32-24(31-21)23-29-12-14(30-23)9-7-13-8-10-17-18(11-13)20(26)16-6-4-3-5-15(16)19(17)25/h3-12H,1-2H3/b9-7+
InChIKeyUOFJNZFHCWYNGX-VQHVLOKHSA-N
MW528.79 g/mol
LogP8.26
Rot. Bonds4

About 2-[(E)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethenyl]anthracene-9,10-dione

2-[(E)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethenyl]anthracene-9,10-dione (PubChem CID 122203412) has the molecular formula C24H16O2S6 and a molecular weight of 528.79 g/mol. Its IUPAC name is 2-[(E)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethenyl]anthracene-9,10-dione.

Molecular Properties

Compound Name2-[(E)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethenyl]anthracene-9,10-dione
PubChem CID122203412
Molecular FormulaC24H16O2S6
Molecular Weight528.79 g/mol
Exact Mass527.95
IUPAC Name2-[(E)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethenyl]anthracene-9,10-dione
SMILESCSC1=C(SC)SC(=C2SC=C(/C=C/c3ccc4c(c3)C(=O)c3ccccc3C4=O)S2)S1
InChIInChI=1S/C24H16O2S6/c1-27-21-22(28-2)32-24(31-21)23-29-12-14(30-23)9-7-13-8-10-17-18(11-13)20(26)16-6-4-3-5-15(16)19(17)25/h3-12H,1-2H3/b9-7+
InChIKeyUOFJNZFHCWYNGX-VQHVLOKHSA-N
XLogP8.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.79
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethenyl]anthracene-9,10-dione?
The IUPAC name of 2-[(E)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethenyl]anthracene-9,10-dione (CID 122203412) is 2-[(E)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethenyl]anthracene-9,10-dione.
What is the SMILES notation for 2-[(E)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethenyl]anthracene-9,10-dione?
The canonical SMILES for 2-[(E)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethenyl]anthracene-9,10-dione is CSC1=C(SC)SC(=C2SC=C(/C=C/c3ccc4c(c3)C(=O)c3ccccc3C4=O)S2)S1.
What is the InChIKey of 2-[(E)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethenyl]anthracene-9,10-dione?
The InChIKey is UOFJNZFHCWYNGX-VQHVLOKHSA-N. The full InChI is InChI=1S/C24H16O2S6/c1-27-21-22(28-2)32-24(31-21)23-29-12-14(30-23)9-7-13-8-10-17-18(11-13)20(26)16-6-4-3-5-15(16)19(17)25/h3-12H,1-2H3/b9-7+.
What are the key properties of 2-[(E)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethenyl]anthracene-9,10-dione?
2-[(E)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethenyl]anthracene-9,10-dione has a molecular weight of 528.79 g/mol, XLogP of 8.26, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethenyl]anthracene-9,10-dione is sourced from PubChem (CID 122203412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).