diethyl 2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate

C13H14O4S4 — CID 621650

IUPACdiethyl 2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)SC(=C2SC=C(C)S2)S1
InChIInChI=1S/C13H14O4S4/c1-4-16-10(14)8-9(11(15)17-5-2)21-13(20-8)12-18-6-7(3)19-12/h6H,4-5H2,1-3H3
InChIKeyMOHLQTILHZTLHX-UHFFFAOYSA-N
MW362.52 g/mol
LogP4.27
Rot. Bonds4

About diethyl 2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate

diethyl 2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate (PubChem CID 621650) has the molecular formula C13H14O4S4 and a molecular weight of 362.52 g/mol. Its IUPAC name is diethyl 2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
PubChem CID621650
Molecular FormulaC13H14O4S4
Molecular Weight362.52 g/mol
Exact Mass361.98
IUPAC Namediethyl 2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)SC(=C2SC=C(C)S2)S1
InChIInChI=1S/C13H14O4S4/c1-4-16-10(14)8-9(11(15)17-5-2)21-13(20-8)12-18-6-7(3)19-12/h6H,4-5H2,1-3H3
InChIKeyMOHLQTILHZTLHX-UHFFFAOYSA-N
XLogP4.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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
Diethyl 2-sulfanylidene-1,3-dithiole-4,5-dicarboxylate
CID 12787033
Dimethyl 2-methylidene-1,3-dithiole-4,5-dicarboxylate
CID 10657202
Dimethyl 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 11015141
2,3-Dimethyl-6-methoxycarbonyltetrathiafulvalene
CID 12947983
Dimethyl 2-[[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101022851
[5-(Acetyloxymethyl)-2-methylsulfanyl-1,3-dithiol-4-yl]methyl acetate
CID 134890824
2,3-Bis(ethoxycarbonyl)tetrathiafulvalene
CID 589890
2,6(7)-Dimethyl-3-ethoxycarbonyltetrathiafulvalene
CID 5373695
2-Methyl-6(7)-ethoxycarbonyltetrathiafulvalene
CID 5377608
Dimethyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 11759030
methyl (2E)-2-(4-methoxycarbonyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate
CID 11809381

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of diethyl 2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate (CID 621650) is diethyl 2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for diethyl 2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)SC(=C2SC=C(C)S2)S1.
What is the InChIKey of diethyl 2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is MOHLQTILHZTLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4S4/c1-4-16-10(14)8-9(11(15)17-5-2)21-13(20-8)12-18-6-7(3)19-12/h6H,4-5H2,1-3H3.
What are the key properties of diethyl 2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
diethyl 2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 362.52 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 621650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).