ethyl (2Z)-2-(4-ethoxycarbonyl-5-formyl-1,3-dithiol-2-ylidene)-5-formyl-1,3-dithiole-4-carboxylate

C14H12O6S4 — CID 177468090

IUPACethyl (2Z)-2-(4-ethoxycarbonyl-5-formyl-1,3-dithiol-2-ylidene)-5-formyl-1,3-dithiole-4-carboxylate
SMILESCCOC(=O)C1=C(C=O)S/C(=C2\SC(C=O)=C(C(=O)OCC)S2)S1
InChIInChI=1S/C14H12O6S4/c1-3-19-11(17)9-7(5-15)21-13(23-9)14-22-8(6-16)10(24-14)12(18)20-4-2/h5-6H,3-4H2,1-2H3/b14-13-
InChIKeyYIHPRSPBEFCFJQ-YPKPFQOOSA-N
MW404.51 g/mol
LogP3.02
Rot. Bonds6

About ethyl (2Z)-2-(4-ethoxycarbonyl-5-formyl-1,3-dithiol-2-ylidene)-5-formyl-1,3-dithiole-4-carboxylate

ethyl (2Z)-2-(4-ethoxycarbonyl-5-formyl-1,3-dithiol-2-ylidene)-5-formyl-1,3-dithiole-4-carboxylate (PubChem CID 177468090) has the molecular formula C14H12O6S4 and a molecular weight of 404.51 g/mol. Its IUPAC name is ethyl (2Z)-2-(4-ethoxycarbonyl-5-formyl-1,3-dithiol-2-ylidene)-5-formyl-1,3-dithiole-4-carboxylate.

Molecular Properties

Compound Nameethyl (2Z)-2-(4-ethoxycarbonyl-5-formyl-1,3-dithiol-2-ylidene)-5-formyl-1,3-dithiole-4-carboxylate
PubChem CID177468090
Molecular FormulaC14H12O6S4
Molecular Weight404.51 g/mol
Exact Mass403.95
IUPAC Nameethyl (2Z)-2-(4-ethoxycarbonyl-5-formyl-1,3-dithiol-2-ylidene)-5-formyl-1,3-dithiole-4-carboxylate
SMILESCCOC(=O)C1=C(C=O)S/C(=C2\SC(C=O)=C(C(=O)OCC)S2)S1
InChIInChI=1S/C14H12O6S4/c1-3-19-11(17)9-7(5-15)21-13(23-9)14-22-8(6-16)10(24-14)12(18)20-4-2/h5-6H,3-4H2,1-2H3/b14-13-
InChIKeyYIHPRSPBEFCFJQ-YPKPFQOOSA-N
XLogP3.02
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4,5-dimethyl 2-[bis(methoxycarbonyl)-2H-1,3-dithiol-2-ylidene]-2H-1,3-dithiole-4,5-dicarboxylate
CID 10741581
Diethyl 2-sulfanylidene-1,3-dithiole-4,5-dicarboxylate
CID 12787033
Dimethyl 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 11015141
Dimethyl 2-(2-oxoethylidene)-1,3-dithiole-4,5-dicarboxylate
CID 13120069
2,3-Bis(ethoxycarbonyl)tetrathiafulvalene
CID 589890
2-Methyl-6,7-bis(ethoxycarbonyl)tetrathiafulvalene
CID 621650
2,6(7)-Dimethyl-3-ethoxycarbonyltetrathiafulvalene
CID 5373695
Diethyl 2-propan-2-ylidene-1,3-dithiole-4,5-dicarboxylate
CID 13277981
Diethyl 2-oxo-1,3-dithiole-4,5-dicarboxylate
CID 23462645
Dipropan-2-yl 2-oxo-1,3-dithiole-4,5-dicarboxylate
CID 23462647
Dimethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 58225660
Dimethyl 2-[4,5-bis(methylperoxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 59950321

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(4-ethoxycarbonyl-5-formyl-1,3-dithiol-2-ylidene)-5-formyl-1,3-dithiole-4-carboxylate?
The IUPAC name of ethyl (2Z)-2-(4-ethoxycarbonyl-5-formyl-1,3-dithiol-2-ylidene)-5-formyl-1,3-dithiole-4-carboxylate (CID 177468090) is ethyl (2Z)-2-(4-ethoxycarbonyl-5-formyl-1,3-dithiol-2-ylidene)-5-formyl-1,3-dithiole-4-carboxylate.
What is the SMILES notation for ethyl (2Z)-2-(4-ethoxycarbonyl-5-formyl-1,3-dithiol-2-ylidene)-5-formyl-1,3-dithiole-4-carboxylate?
The canonical SMILES for ethyl (2Z)-2-(4-ethoxycarbonyl-5-formyl-1,3-dithiol-2-ylidene)-5-formyl-1,3-dithiole-4-carboxylate is CCOC(=O)C1=C(C=O)S/C(=C2\SC(C=O)=C(C(=O)OCC)S2)S1.
What is the InChIKey of ethyl (2Z)-2-(4-ethoxycarbonyl-5-formyl-1,3-dithiol-2-ylidene)-5-formyl-1,3-dithiole-4-carboxylate?
The InChIKey is YIHPRSPBEFCFJQ-YPKPFQOOSA-N. The full InChI is InChI=1S/C14H12O6S4/c1-3-19-11(17)9-7(5-15)21-13(23-9)14-22-8(6-16)10(24-14)12(18)20-4-2/h5-6H,3-4H2,1-2H3/b14-13-.
What are the key properties of ethyl (2Z)-2-(4-ethoxycarbonyl-5-formyl-1,3-dithiol-2-ylidene)-5-formyl-1,3-dithiole-4-carboxylate?
ethyl (2Z)-2-(4-ethoxycarbonyl-5-formyl-1,3-dithiol-2-ylidene)-5-formyl-1,3-dithiole-4-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(4-ethoxycarbonyl-5-formyl-1,3-dithiol-2-ylidene)-5-formyl-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 177468090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).