ethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylate

C12H14O2S4 — CID 15212270

IUPACethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylate
SMILESCCOC(=O)C1=C(C)SC(=C2SC(C)=C(C)S2)S1
InChIInChI=1S/C12H14O2S4/c1-5-14-10(13)9-8(4)17-12(18-9)11-15-6(2)7(3)16-11/h5H2,1-4H3
InChIKeyXLUFGKFTOTZTNW-UHFFFAOYSA-N
MW318.51 g/mol
LogP5.12
Rot. Bonds2

About ethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylate

ethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylate (PubChem CID 15212270) has the molecular formula C12H14O2S4 and a molecular weight of 318.51 g/mol. Its IUPAC name is ethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylate
PubChem CID15212270
Molecular FormulaC12H14O2S4
Molecular Weight318.51 g/mol
Exact Mass317.99
IUPAC Nameethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylate
SMILESCCOC(=O)C1=C(C)SC(=C2SC(C)=C(C)S2)S1
InChIInChI=1S/C12H14O2S4/c1-5-14-10(13)9-8(4)17-12(18-9)11-15-6(2)7(3)16-11/h5H2,1-4H3
InChIKeyXLUFGKFTOTZTNW-UHFFFAOYSA-N
XLogP5.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.51
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylate 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

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-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
[5-(Acetyloxymethyl)-2-methylsulfanyl-1,3-dithiol-4-yl]methyl acetate
CID 134890824
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
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylate?
The IUPAC name of ethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylate (CID 15212270) is ethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylate.
What is the SMILES notation for ethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylate?
The canonical SMILES for ethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylate is CCOC(=O)C1=C(C)SC(=C2SC(C)=C(C)S2)S1.
What is the InChIKey of ethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylate?
The InChIKey is XLUFGKFTOTZTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S4/c1-5-14-10(13)9-8(4)17-12(18-9)11-15-6(2)7(3)16-11/h5H2,1-4H3.
What are the key properties of ethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylate?
ethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylate has a molecular weight of 318.51 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 15212270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).