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

C14H12O4S8 — CID 102438761

IUPACdimethyl 2-[2-(1,3-dithiolan-2-yl)-[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(S2)SC(C2SCCS2)S3)S1
InChIInChI=1S/C14H12O4S8/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/h9-10H,3-4H2,1-2H3
InChIKeyYXVLITSQUOFMLM-UHFFFAOYSA-N
MW500.78 g/mol
LogP5.37
Rot. Bonds3

About 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

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 (PubChem CID 102438761) has the molecular formula C14H12O4S8 and a molecular weight of 500.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl 2-[2-(1,3-dithiolan-2-yl)-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID102438761
Molecular FormulaC14H12O4S8
Molecular Weight500.78 g/mol
Exact Mass499.85
IUPAC Namedimethyl 2-[2-(1,3-dithiolan-2-yl)-[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(S2)SC(C2SCCS2)S3)S1
InChIInChI=1S/C14H12O4S8/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/h9-10H,3-4H2,1-2H3
InChIKeyYXVLITSQUOFMLM-UHFFFAOYSA-N
XLogP5.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500500.78
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 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 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

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-(5,5-dioxo-4,6-dihydrothieno[3,4-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 101167275
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
dimethyl 2-(3H-dithiolo[3,4-d][1,3]dithiol-5-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 19024987
Dimethyl 2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-yl]-1,3-dithiole-4,5-dicarboxylate
CID 148067972
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-[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
Dimethyl 2-[5-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101405382

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(C(=O)OC)SC(=C2SC3=C(S2)SC(C2SCCS2)S3)S1.
What is the InChIKey of 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?
The InChIKey is YXVLITSQUOFMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4S8/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/h9-10H,3-4H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 500.78 g/mol, XLogP of 5.37, 3 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-dithiolan-2-yl)-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 102438761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).