dimethyl 2-[[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate

C14H10O4S6 — CID 101022851

IUPACdimethyl 2-[[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=CC2=CSC(=C3SC=CS3)S2)S1
InChIInChI=1S/C14H10O4S6/c1-17-11(15)9-10(12(16)18-2)24-8(23-9)5-7-6-21-14(22-7)13-19-3-4-20-13/h3-6H,1-2H3
InChIKeyDLCXJVUCPOZUMY-UHFFFAOYSA-N
MW434.63 g/mol
LogP5.26
Rot. Bonds3

About dimethyl 2-[[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 101022851) has the molecular formula C14H10O4S6 and a molecular weight of 434.63 g/mol. Its IUPAC name is dimethyl 2-[[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID101022851
Molecular FormulaC14H10O4S6
Molecular Weight434.63 g/mol
Exact Mass433.89
IUPAC Namedimethyl 2-[[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=CC2=CSC(=C3SC=CS3)S2)S1
InChIInChI=1S/C14H10O4S6/c1-17-11(15)9-10(12(16)18-2)24-8(23-9)5-7-6-21-14(22-7)13-19-3-4-20-13/h3-6H,1-2H3
InChIKeyDLCXJVUCPOZUMY-UHFFFAOYSA-N
XLogP5.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.63
LogP ≤ 55.26
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate (CID 101022851) is dimethyl 2-[[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=CC2=CSC(=C3SC=CS3)S2)S1.
What is the InChIKey of dimethyl 2-[[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is DLCXJVUCPOZUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O4S6/c1-17-11(15)9-10(12(16)18-2)24-8(23-9)5-7-6-21-14(22-7)13-19-3-4-20-13/h3-6H,1-2H3.
What are the key properties of dimethyl 2-[[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 434.63 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 101022851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).