dimethyl 2-(5,6-dihydro-[1,4]diselenino[2,3-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate

C12H10O4S4Se2 — CID 11733861

IUPACdimethyl 2-(5,6-dihydro-[1,4]diselenino[2,3-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2SC3=C(S2)[Se]CC[Se]3)S1
InChIInChI=1S/C12H10O4S4Se2/c1-15-7(13)5-6(8(14)16-2)18-9(17-5)10-19-11-12(20-10)22-4-3-21-11/h3-4H2,1-2H3
InChIKeyZUGMWJNYWQLBMJ-UHFFFAOYSA-N
MW504.40 g/mol
LogP3.02
Rot. Bonds2

About dimethyl 2-(5,6-dihydro-[1,4]diselenino[2,3-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-(5,6-dihydro-[1,4]diselenino[2,3-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate (PubChem CID 11733861) has the molecular formula C12H10O4S4Se2 and a molecular weight of 504.40 g/mol. Its IUPAC name is dimethyl 2-(5,6-dihydro-[1,4]diselenino[2,3-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(5,6-dihydro-[1,4]diselenino[2,3-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
PubChem CID11733861
Molecular FormulaC12H10O4S4Se2
Molecular Weight504.40 g/mol
Exact Mass505.78
IUPAC Namedimethyl 2-(5,6-dihydro-[1,4]diselenino[2,3-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2SC3=C(S2)[Se]CC[Se]3)S1
InChIInChI=1S/C12H10O4S4Se2/c1-15-7(13)5-6(8(14)16-2)18-9(17-5)10-19-11-12(20-10)22-4-3-21-11/h3-4H2,1-2H3
InChIKeyZUGMWJNYWQLBMJ-UHFFFAOYSA-N
XLogP3.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.40
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl 2-(5,6-dihydro-[1,4]diselenino[2,3-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 2-[4-[5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]cyclohexylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101355998
dimethyl thiirene-2,3-dicarboxylate
CID 71322546
dimethyl 2-[5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]thiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 10984168
dimethyl 2-([1,3]dithiolo[4,5-c]furan-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 15314866
bis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);nickel
CID 134868916
methyl (2E)-2-(4-methoxycarbonyl-5-phenyl-1,3-dithiol-2-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate
CID 12007614
dimethyl 2-[4,5-bis(2-isocyanoethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 159507392
dimethyl 2-[2-[5-[2-[4,5-bis(methylsulfanyl)-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 101230705
dimethyl 2-[6-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]hexa-2,4-diynylidene]-1,3-dithiole-4,5-dicarboxylate
CID 11191448
methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-[4-[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methoxycarbonyl-1,3-dithiol-4-yl]sulfanyl]butylsulfanyl]-1,3-dithiole-4-carboxylate
CID 10101224
dimethyl 2-[4-(2-cyanoethylsulfanyl)-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 15274648
methyl 2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-methyl-1,3-dithiole-4-carboxylate
CID 15417467

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(5,6-dihydro-[1,4]diselenino[2,3-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-(5,6-dihydro-[1,4]diselenino[2,3-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate (CID 11733861) is dimethyl 2-(5,6-dihydro-[1,4]diselenino[2,3-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-(5,6-dihydro-[1,4]diselenino[2,3-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-(5,6-dihydro-[1,4]diselenino[2,3-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=C2SC3=C(S2)[Se]CC[Se]3)S1.
What is the InChIKey of dimethyl 2-(5,6-dihydro-[1,4]diselenino[2,3-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is ZUGMWJNYWQLBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4S4Se2/c1-15-7(13)5-6(8(14)16-2)18-9(17-5)10-19-11-12(20-10)22-4-3-21-11/h3-4H2,1-2H3.
What are the key properties of dimethyl 2-(5,6-dihydro-[1,4]diselenino[2,3-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-(5,6-dihydro-[1,4]diselenino[2,3-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 504.40 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(5,6-dihydro-[1,4]diselenino[2,3-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 11733861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).