dimethyl 2-[(E)-4-(1,3-dithiol-2-ylidene)but-2-enylidene]-1,3-dithiole-4,5-dicarboxylate

C14H12O4S4 — CID 102120476

IUPACdimethyl 2-[(E)-4-(1,3-dithiol-2-ylidene)but-2-enylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C/C=C/C=C2SC=CS2)S1
InChIInChI=1S/C14H12O4S4/c1-17-13(15)11-12(14(16)18-2)22-10(21-11)6-4-3-5-9-19-7-8-20-9/h3-8H,1-2H3/b4-3+
InChIKeySROMLAGKQVOQCA-ONEGZZNKSA-N
MW372.51 g/mol
LogP4.21
Rot. Bonds4

About dimethyl 2-[(E)-4-(1,3-dithiol-2-ylidene)but-2-enylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[(E)-4-(1,3-dithiol-2-ylidene)but-2-enylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 102120476) has the molecular formula C14H12O4S4 and a molecular weight of 372.51 g/mol. Its IUPAC name is dimethyl 2-[(E)-4-(1,3-dithiol-2-ylidene)but-2-enylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(E)-4-(1,3-dithiol-2-ylidene)but-2-enylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID102120476
Molecular FormulaC14H12O4S4
Molecular Weight372.51 g/mol
Exact Mass371.96
IUPAC Namedimethyl 2-[(E)-4-(1,3-dithiol-2-ylidene)but-2-enylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C/C=C/C=C2SC=CS2)S1
InChIInChI=1S/C14H12O4S4/c1-17-13(15)11-12(14(16)18-2)22-10(21-11)6-4-3-5-9-19-7-8-20-9/h3-8H,1-2H3/b4-3+
InChIKeySROMLAGKQVOQCA-ONEGZZNKSA-N
XLogP4.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl 2-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate
CID 13120072
Dimethyl 2-[[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101022851
dimethyl 2-[(2E,4E,6E)-8-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]octa-2,4,6-trienylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101925545
2,3-Bis(ethoxycarbonyl)tetrathiafulvalene
CID 589890
2-Methyl-6,7-bis(ethoxycarbonyl)tetrathiafulvalene
CID 621650
2,6(7)-Dimethyl-3-ethoxycarbonyltetrathiafulvalene
CID 5373695
Dimethyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 11759030
dimethyl 2-[(E)-4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]but-2-enylidene]-1,3-dithiole-4,5-dicarboxylate
CID 13120079
Dimethyl 2-(1,3-dithiol-2-ylidene)-1,3-thiaselenole-4,5-dicarboxylate
CID 19024954
methyl (E)-3-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]prop-2-enoate
CID 15194392
Methyl 5,5-bis(ethylsulfanyl)penta-2,4-dienoate
CID 71336633
methyl (2E)-5,5-bis(ethylsulfanyl)penta-2,4-dienoate
CID 92040385

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-4-(1,3-dithiol-2-ylidene)but-2-enylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[(E)-4-(1,3-dithiol-2-ylidene)but-2-enylidene]-1,3-dithiole-4,5-dicarboxylate (CID 102120476) is dimethyl 2-[(E)-4-(1,3-dithiol-2-ylidene)but-2-enylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(E)-4-(1,3-dithiol-2-ylidene)but-2-enylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[(E)-4-(1,3-dithiol-2-ylidene)but-2-enylidene]-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=C/C=C/C=C2SC=CS2)S1.
What is the InChIKey of dimethyl 2-[(E)-4-(1,3-dithiol-2-ylidene)but-2-enylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is SROMLAGKQVOQCA-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H12O4S4/c1-17-13(15)11-12(14(16)18-2)22-10(21-11)6-4-3-5-9-19-7-8-20-9/h3-8H,1-2H3/b4-3+.
What are the key properties of dimethyl 2-[(E)-4-(1,3-dithiol-2-ylidene)but-2-enylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[(E)-4-(1,3-dithiol-2-ylidene)but-2-enylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 372.51 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-4-(1,3-dithiol-2-ylidene)but-2-enylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 102120476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).