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

C12H10O4S5 — CID 10619673

IUPACdimethyl 2-(5,6-dihydrothieno[2,3-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2SC3=C(SCC3)S2)S1
InChIInChI=1S/C12H10O4S5/c1-15-8(13)6-7(9(14)16-2)20-12(19-6)11-18-5-3-4-17-10(5)21-11/h3-4H2,1-2H3
InChIKeyIWKYNJSGYPDIHA-UHFFFAOYSA-N
MW378.54 g/mol
LogP3.94
Rot. Bonds2

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

dimethyl 2-(5,6-dihydrothieno[2,3-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate (PubChem CID 10619673) has the molecular formula C12H10O4S5 and a molecular weight of 378.54 g/mol. Its IUPAC name is dimethyl 2-(5,6-dihydrothieno[2,3-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(5,6-dihydrothieno[2,3-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
PubChem CID10619673
Molecular FormulaC12H10O4S5
Molecular Weight378.54 g/mol
Exact Mass377.92
IUPAC Namedimethyl 2-(5,6-dihydrothieno[2,3-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2SC3=C(SCC3)S2)S1
InChIInChI=1S/C12H10O4S5/c1-15-8(13)6-7(9(14)16-2)20-12(19-6)11-18-5-3-4-17-10(5)21-11/h3-4H2,1-2H3
InChIKeyIWKYNJSGYPDIHA-UHFFFAOYSA-N
XLogP3.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

Dimethyl 2-[2-(1,3-dithiolan-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 394305
dimethyl 2-(3H-dithiolo[3,4-d][1,3]dithiol-5-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 19024987
Dimethyl 2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]thiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 10962098
Dimethyl 2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 14289907
Dimethyl 2-[2-(1,3-dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 14977748
Dimethyl 2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 100978639
Dimethyl 2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101563488
Dimethyl 2-[2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)ethylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101576950
Dimethyl 2-[5-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 102232924
Dimethyl 2-[2-(1,3-dithiolan-2-yl)-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 102438761

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(5,6-dihydrothieno[2,3-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-(5,6-dihydrothieno[2,3-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate (CID 10619673) is dimethyl 2-(5,6-dihydrothieno[2,3-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-(5,6-dihydrothieno[2,3-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-(5,6-dihydrothieno[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(SCC3)S2)S1.
What is the InChIKey of dimethyl 2-(5,6-dihydrothieno[2,3-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is IWKYNJSGYPDIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4S5/c1-15-8(13)6-7(9(14)16-2)20-12(19-6)11-18-5-3-4-17-10(5)21-11/h3-4H2,1-2H3.
What are the key properties of dimethyl 2-(5,6-dihydrothieno[2,3-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-(5,6-dihydrothieno[2,3-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 378.54 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(5,6-dihydrothieno[2,3-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 10619673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).