dimethyl 2-[2-(propan-2-yldisulfanyl)-1-propan-2-ylsulfanyl-2-sulfanylideneethylidene]-1,3-dithiole-4,5-dicarboxylate

C15H20O4S6 — CID 10504016

IUPACdimethyl 2-[2-(propan-2-yldisulfanyl)-1-propan-2-ylsulfanyl-2-sulfanylideneethylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C(SC(C)C)C(=S)SSC(C)C)S1
InChIInChI=1S/C15H20O4S6/c1-7(2)21-11(14(20)25-24-8(3)4)15-22-9(12(16)18-5)10(23-15)13(17)19-6/h7-8H,1-6H3
InChIKeyIQWBFYSGNMBQKZ-UHFFFAOYSA-N
MW456.72 g/mol
LogP5.45
Rot. Bonds7

About dimethyl 2-[2-(propan-2-yldisulfanyl)-1-propan-2-ylsulfanyl-2-sulfanylideneethylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[2-(propan-2-yldisulfanyl)-1-propan-2-ylsulfanyl-2-sulfanylideneethylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 10504016) has the molecular formula C15H20O4S6 and a molecular weight of 456.72 g/mol. Its IUPAC name is dimethyl 2-[2-(propan-2-yldisulfanyl)-1-propan-2-ylsulfanyl-2-sulfanylideneethylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[2-(propan-2-yldisulfanyl)-1-propan-2-ylsulfanyl-2-sulfanylideneethylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID10504016
Molecular FormulaC15H20O4S6
Molecular Weight456.72 g/mol
Exact Mass455.97
IUPAC Namedimethyl 2-[2-(propan-2-yldisulfanyl)-1-propan-2-ylsulfanyl-2-sulfanylideneethylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C(SC(C)C)C(=S)SSC(C)C)S1
InChIInChI=1S/C15H20O4S6/c1-7(2)21-11(14(20)25-24-8(3)4)15-22-9(12(16)18-5)10(23-15)13(17)19-6/h7-8H,1-6H3
InChIKeyIQWBFYSGNMBQKZ-UHFFFAOYSA-N
XLogP5.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.72
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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 5,6-dihydro-1,4-dithiin-2,3-dicarboxylate
CID 14568551
Diethyl 2-sulfanylidene-1,3-dithiole-4,5-dicarboxylate
CID 12787033
Dimethyl 2-methyl-1,3-thiaselenole-4,5-dicarboxylate
CID 10880506
Dimethyl 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 11015141
Dimethyl 2-methoxy-1,3-dithiole-4,5-dicarboxylate
CID 613082
Dimethyl 2-[2-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2-propan-2-ylsulfanylethanethioyl]disulfanyl]-1-propan-2-ylsulfanyl-2-sulfanylideneethylidene]-1,3-dithiole-4,5-dicarboxylate
CID 10533178
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
Dimethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 58225660
Dimethyl 2-(2-methoxyethyl)-1,3-dithiole-4,5-dicarboxylate
CID 141197241
Dimethyl 2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-yl]-1,3-dithiole-4,5-dicarboxylate
CID 148067972

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(propan-2-yldisulfanyl)-1-propan-2-ylsulfanyl-2-sulfanylideneethylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[2-(propan-2-yldisulfanyl)-1-propan-2-ylsulfanyl-2-sulfanylideneethylidene]-1,3-dithiole-4,5-dicarboxylate (CID 10504016) is dimethyl 2-[2-(propan-2-yldisulfanyl)-1-propan-2-ylsulfanyl-2-sulfanylideneethylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[2-(propan-2-yldisulfanyl)-1-propan-2-ylsulfanyl-2-sulfanylideneethylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[2-(propan-2-yldisulfanyl)-1-propan-2-ylsulfanyl-2-sulfanylideneethylidene]-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=C(SC(C)C)C(=S)SSC(C)C)S1.
What is the InChIKey of dimethyl 2-[2-(propan-2-yldisulfanyl)-1-propan-2-ylsulfanyl-2-sulfanylideneethylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is IQWBFYSGNMBQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S6/c1-7(2)21-11(14(20)25-24-8(3)4)15-22-9(12(16)18-5)10(23-15)13(17)19-6/h7-8H,1-6H3.
What are the key properties of dimethyl 2-[2-(propan-2-yldisulfanyl)-1-propan-2-ylsulfanyl-2-sulfanylideneethylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[2-(propan-2-yldisulfanyl)-1-propan-2-ylsulfanyl-2-sulfanylideneethylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 456.72 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(propan-2-yldisulfanyl)-1-propan-2-ylsulfanyl-2-sulfanylideneethylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 10504016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).