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

C14H8O4S8 — CID 14977748

IUPACdimethyl 2-[2-(1,3-dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2SC3=C(SC(=C4SC=CS4)S3)S2)S1
InChIInChI=1S/C14H8O4S8/c1-17-7(15)5-6(8(16)18-2)22-11(21-5)12-25-13-14(26-12)24-10(23-13)9-19-3-4-20-9/h3-4H,1-2H3
InChIKeyPSHXGTDJKNSDRP-UHFFFAOYSA-N
MW496.75 g/mol
LogP6.32
Rot. Bonds2

About 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

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 (PubChem CID 14977748) has the molecular formula C14H8O4S8 and a molecular weight of 496.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl 2-[2-(1,3-dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID14977748
Molecular FormulaC14H8O4S8
Molecular Weight496.75 g/mol
Exact Mass495.82
IUPAC Namedimethyl 2-[2-(1,3-dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2SC3=C(SC(=C4SC=CS4)S3)S2)S1
InChIInChI=1S/C14H8O4S8/c1-17-7(15)5-6(8(16)18-2)22-11(21-5)12-25-13-14(26-12)24-10(23-13)9-19-3-4-20-9/h3-4H,1-2H3
InChIKeyPSHXGTDJKNSDRP-UHFFFAOYSA-N
XLogP6.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500496.75
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 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 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-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 14948442
Dimethyl 2-(5,6-dihydrothieno[2,3-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 10619673
Dimethyl 2-[[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101022851
Dimethyl 2-[5-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 102232922
2,3-Bis(ethoxycarbonyl)tetrathiafulvalene
CID 589890
Dimethyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 11759030
dimethyl 2-(3H-dithiolo[3,4-d][1,3]dithiol-5-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 19024987
Methyl 2-{5-(1,3-dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene}-1,3-dithiole-4-carboxylate
CID 117651040
Dimethyl 2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 14289907
Dimethyl 2-[2-[5-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101230705
Dimethyl 2-[2-[5-[2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101357277

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(C(=O)OC)SC(=C2SC3=C(SC(=C4SC=CS4)S3)S2)S1.
What is the InChIKey of 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?
The InChIKey is PSHXGTDJKNSDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O4S8/c1-17-7(15)5-6(8(16)18-2)22-11(21-5)12-25-13-14(26-12)24-10(23-13)9-19-3-4-20-9/h3-4H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 496.75 g/mol, XLogP of 6.32, 2 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 14977748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).