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

C18H16O8S5 — CID 10984168

IUPACdimethyl 2-[5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]thiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2CCC(=C3SC(C(=O)OC)=C(C(=O)OC)S3)S2)S1
InChIInChI=1S/C18H16O8S5/c1-23-13(19)9-10(14(20)24-2)29-17(28-9)7-5-6-8(27-7)18-30-11(15(21)25-3)12(31-18)16(22)26-4/h5-6H2,1-4H3
InChIKeyMKMPNGJBUDRHFR-UHFFFAOYSA-N
MW520.65 g/mol
LogP3.93
Rot. Bonds4

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

dimethyl 2-[5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]thiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 10984168) has the molecular formula C18H16O8S5 and a molecular weight of 520.65 g/mol. Its IUPAC name is dimethyl 2-[5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]thiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]thiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID10984168
Molecular FormulaC18H16O8S5
Molecular Weight520.65 g/mol
Exact Mass519.94
IUPAC Namedimethyl 2-[5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]thiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2CCC(=C3SC(C(=O)OC)=C(C(=O)OC)S3)S2)S1
InChIInChI=1S/C18H16O8S5/c1-23-13(19)9-10(14(20)24-2)29-17(28-9)7-5-6-8(27-7)18-30-11(15(21)25-3)12(31-18)16(22)26-4/h5-6H2,1-4H3
InChIKeyMKMPNGJBUDRHFR-UHFFFAOYSA-N
XLogP3.93
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.65
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[4-[5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]cyclohexylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101355998
dimethyl thiirene-2,3-dicarboxylate
CID 71322546
dimethyl 2-(5,6-dihydro-[1,4]diselenino[2,3-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 11733861
dimethyl 2-([1,3]dithiolo[4,5-c]furan-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 15314866
bis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);nickel
CID 134868916
dimethyl 2-[6-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]hexa-2,4-diynylidene]-1,3-dithiole-4,5-dicarboxylate
CID 11191448
methyl (2E)-2-(4-methoxycarbonyl-5-phenyl-1,3-dithiol-2-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate
CID 12007614
dimethyl 2-[4,5-bis(2-isocyanoethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 159507392
methyl 2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-methyl-1,3-dithiole-4-carboxylate
CID 15417467
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
methyl 2-(2,6-dioxocyclohexylidene)-5-hexadecylsulfanyl-1,3-dithiole-4-carboxylate
CID 3667730
dimethyl 9-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-4a,9a-dihydroindeno[1,2-b][1,4]dithiine-2,3-dicarboxylate
CID 171976324

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]thiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]thiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 10984168) is dimethyl 2-[5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]thiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]thiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]thiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=C2CCC(=C3SC(C(=O)OC)=C(C(=O)OC)S3)S2)S1.
What is the InChIKey of dimethyl 2-[5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]thiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is MKMPNGJBUDRHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O8S5/c1-23-13(19)9-10(14(20)24-2)29-17(28-9)7-5-6-8(27-7)18-30-11(15(21)25-3)12(31-18)16(22)26-4/h5-6H2,1-4H3.
What are the key properties of dimethyl 2-[5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]thiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]thiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 520.65 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]thiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 10984168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).