dimethyl 2-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate

C16H12O4S8 — CID 101022842

IUPACdimethyl 2-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=CC2=CSC(=C3SC4=C(SCCS4)S3)S2)S1
InChIInChI=1S/C16H12O4S8/c1-19-11(17)9-10(12(18)20-2)26-8(25-9)5-7-6-23-15(24-7)16-27-13-14(28-16)22-4-3-21-13/h5-6H,3-4H2,1-2H3
InChIKeyLHLCBOIHCWNEAB-UHFFFAOYSA-N
MW524.80 g/mol
LogP6.40
Rot. Bonds3

About dimethyl 2-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 101022842) has the molecular formula C16H12O4S8 and a molecular weight of 524.80 g/mol. Its IUPAC name is dimethyl 2-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID101022842
Molecular FormulaC16H12O4S8
Molecular Weight524.80 g/mol
Exact Mass523.85
IUPAC Namedimethyl 2-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=CC2=CSC(=C3SC4=C(SCCS4)S3)S2)S1
InChIInChI=1S/C16H12O4S8/c1-19-11(17)9-10(12(18)20-2)26-8(25-9)5-7-6-23-15(24-7)16-27-13-14(28-16)22-4-3-21-13/h5-6H,3-4H2,1-2H3
InChIKeyLHLCBOIHCWNEAB-UHFFFAOYSA-N
XLogP6.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500524.80
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_one_A(1)', 'substructure': 'N/A'}

Analyze dimethyl 2-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate with MolForge

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Related Compounds

Dimethyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 11069623
Dimethyl 2-[[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101022851
Dimethyl 2-[5-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 102232922
Dimethyl 2-[3-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-2-(1,3-diselenol-2-ylidene)propylidene]-1,3-dithiole-4,5-dicarboxylate
CID 10875992
Dimethyl 2-[2-[5-[2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101357277
Dimethyl 2-[2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101688358
dimethyl 2-[(E)-4-(1,3-dithiol-2-ylidene)but-2-enylidene]-1,3-dithiole-4,5-dicarboxylate
CID 102120476
dimethyl 2-[[(2Z)-2-[4-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate
CID 177422913

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate (CID 101022842) is dimethyl 2-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=CC2=CSC(=C3SC4=C(SCCS4)S3)S2)S1.
What is the InChIKey of dimethyl 2-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is LHLCBOIHCWNEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4S8/c1-19-11(17)9-10(12(18)20-2)26-8(25-9)5-7-6-23-15(24-7)16-27-13-14(28-16)22-4-3-21-13/h5-6H,3-4H2,1-2H3.
What are the key properties of dimethyl 2-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 524.80 g/mol, XLogP of 6.40, 3 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 101022842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).