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

C24H26O8S10 — CID 10533178

IUPACdimethyl 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
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C(SC(C)C)C(=S)SSC(=S)C(SC(C)C)=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1
InChIInChI=1S/C24H26O8S10/c1-9(2)35-15(23-37-11(17(25)29-5)12(38-23)18(26)30-6)21(33)41-42-22(34)16(36-10(3)4)24-39-13(19(27)31-7)14(40-24)20(28)32-8/h9-10H,1-8H3
InChIKeyQXKSKHQIVWTNRY-UHFFFAOYSA-N
MW763.13 g/mol
LogP7.72
Rot. Bonds10

About 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

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 (PubChem CID 10533178) has the molecular formula C24H26O8S10 and a molecular weight of 763.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl 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
PubChem CID10533178
Molecular FormulaC24H26O8S10
Molecular Weight763.13 g/mol
Exact Mass761.88
IUPAC Namedimethyl 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
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C(SC(C)C)C(=S)SSC(=S)C(SC(C)C)=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1
InChIInChI=1S/C24H26O8S10/c1-9(2)35-15(23-37-11(17(25)29-5)12(38-23)18(26)30-6)21(33)41-42-22(34)16(36-10(3)4)24-39-13(19(27)31-7)14(40-24)20(28)32-8/h9-10H,1-8H3
InChIKeyQXKSKHQIVWTNRY-UHFFFAOYSA-N
XLogP7.72
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.13
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

Dimethyl 2-[2-(propan-2-yldisulfanyl)-1-propan-2-ylsulfanyl-2-sulfanylideneethylidene]-1,3-dithiole-4,5-dicarboxylate
CID 10504016
Dimethyl 2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-yl]-1,3-dithiole-4,5-dicarboxylate
CID 148067972
Bis(carbon dioxide);dimethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 157960387
Methyl 5-[2-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)sulfanyl]ethylsulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate
CID 10344849
Methyl 2-ethylsulfanyl-5-[4-[(2-ethylsulfanyl-5-methoxycarbonyl-1,3-dithiol-4-yl)sulfanyl]butylsulfanyl]-1,3-dithiole-4-carboxylate
CID 10370634
Methyl 2-ethylsulfanyl-5-[2-[(2-ethylsulfanyl-5-methoxycarbonyl-1,3-dithiol-4-yl)sulfanyl]ethylsulfanyl]-1,3-dithiole-4-carboxylate
CID 10459783
Methyl 2-ethylsulfanyl-5-[3-[(2-ethylsulfanyl-5-methoxycarbonyl-1,3-dithiol-4-yl)sulfanyl]propylsulfanyl]-1,3-dithiole-4-carboxylate
CID 10460193
Methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-[2-[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methoxycarbonyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiole-4-carboxylate
CID 11765040
Dimethyl 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 11801493
Dimethyl 2-(5,8,11,14,17-pentaoxa-2,20,22,24-tetrathiabicyclo[19.3.0]tetracos-1(21)-en-23-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 11802142
Dimethyl 2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 100978639
Dimethyl 2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101563488

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(C(=O)OC)SC(=C(SC(C)C)C(=S)SSC(=S)C(SC(C)C)=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1.
What is the InChIKey of 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?
The InChIKey is QXKSKHQIVWTNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O8S10/c1-9(2)35-15(23-37-11(17(25)29-5)12(38-23)18(26)30-6)21(33)41-42-22(34)16(36-10(3)4)24-39-13(19(27)31-7)14(40-24)20(28)32-8/h9-10H,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 763.13 g/mol, XLogP of 7.72, 10 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10533178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).