dimethyl 2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate

C14H14O4S6 — CID 132541457

IUPACdimethyl 2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=CC=C2SC(SC)=C(SC)S2)S1
InChIInChI=1S/C14H14O4S6/c1-17-11(15)9-10(12(16)18-2)22-7(21-9)5-6-8-23-13(19-3)14(20-4)24-8/h5-6H,1-4H3
InChIKeyYEYWIZAVPDZJOC-UHFFFAOYSA-N
MW438.66 g/mol
LogP5.04
Rot. Bonds5

About dimethyl 2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 132541457) has the molecular formula C14H14O4S6 and a molecular weight of 438.66 g/mol. Its IUPAC name is dimethyl 2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID132541457
Molecular FormulaC14H14O4S6
Molecular Weight438.66 g/mol
Exact Mass437.92
IUPAC Namedimethyl 2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=CC=C2SC(SC)=C(SC)S2)S1
InChIInChI=1S/C14H14O4S6/c1-17-11(15)9-10(12(16)18-2)22-7(21-9)5-6-8-23-13(19-3)14(20-4)24-8/h5-6H,1-4H3
InChIKeyYEYWIZAVPDZJOC-UHFFFAOYSA-N
XLogP5.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.66
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_one_A(1)', 'substructure': 'N/A'}

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Related Compounds

Dimethyl 2-[4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]but-2-ynylidene]-1,3-dithiole-4,5-dicarboxylate
CID 373752
4,5-dimethyl 2-[bis(methoxycarbonyl)-2H-1,3-dithiol-2-ylidene]-2H-1,3-dithiole-4,5-dicarboxylate
CID 10741581
Dimethyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 11069623
Dimethyl 2-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate
CID 13120072
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
Dimethyl 2-[6-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]hexa-2,4-diynylidene]-1,3-dithiole-4,5-dicarboxylate
CID 11191448
Dimethyl 2-prop-2-yn-1-ylidene-1,3-dithiole-4,5-dicarboxylate
CID 11299833
2,3-Dimethyl-6-methoxycarbonyltetrathiafulvalene
CID 12947983
Dimethyl 2-(2-oxoethylidene)-1,3-dithiole-4,5-dicarboxylate
CID 13120069
Dimethyl 2-[[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101022851
dimethyl 2-[(2E,4E,6E)-8-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]octa-2,4,6-trienylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101925545

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate (CID 132541457) is dimethyl 2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=CC=C2SC(SC)=C(SC)S2)S1.
What is the InChIKey of dimethyl 2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is YEYWIZAVPDZJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4S6/c1-17-11(15)9-10(12(16)18-2)22-7(21-9)5-6-8-23-13(19-3)14(20-4)24-8/h5-6H,1-4H3.
What are the key properties of dimethyl 2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 438.66 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 132541457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).