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

C28H26O8S8 — CID 102189579

IUPACdimethyl 2-[4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2,3-bis(4,5-dimethyl-1,3-dithiol-2-ylidene)butylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=CC(=C2SC(C)=C(C)S2)C(C=C2SC(C(=O)OC)=C(C(=O)OC)S2)=C2SC(C)=C(C)S2)S1
InChIInChI=1S/C28H26O8S8/c1-11-12(2)38-27(37-11)15(9-17-41-19(23(29)33-5)20(42-17)24(30)34-6)16(28-39-13(3)14(4)40-28)10-18-43-21(25(31)35-7)22(44-18)26(32)36-8/h9-10H,1-8H3
InChIKeySSXWKSHAIRPNIX-UHFFFAOYSA-N
MW747.04 g/mol
LogP8.63
Rot. Bonds7

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

dimethyl 2-[4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2,3-bis(4,5-dimethyl-1,3-dithiol-2-ylidene)butylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 102189579) has the molecular formula C28H26O8S8 and a molecular weight of 747.04 g/mol. Its IUPAC name is dimethyl 2-[4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2,3-bis(4,5-dimethyl-1,3-dithiol-2-ylidene)butylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2,3-bis(4,5-dimethyl-1,3-dithiol-2-ylidene)butylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID102189579
Molecular FormulaC28H26O8S8
Molecular Weight747.04 g/mol
Exact Mass745.94
IUPAC Namedimethyl 2-[4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2,3-bis(4,5-dimethyl-1,3-dithiol-2-ylidene)butylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=CC(=C2SC(C)=C(C)S2)C(C=C2SC(C(=O)OC)=C(C(=O)OC)S2)=C2SC(C)=C(C)S2)S1
InChIInChI=1S/C28H26O8S8/c1-11-12(2)38-27(37-11)15(9-17-41-19(23(29)33-5)20(42-17)24(30)34-6)16(28-39-13(3)14(4)40-28)10-18-43-21(25(31)35-7)22(44-18)26(32)36-8/h9-10H,1-8H3
InChIKeySSXWKSHAIRPNIX-UHFFFAOYSA-N
XLogP8.63
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500747.04
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_one_A(1)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

Dimethyl 2-[3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2-(1,3-diselenol-2-ylidene)propylidene]-1,3-dithiole-4,5-dicarboxylate
CID 11115058
Dimethyl 2-[2,4-bis[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-3-(1,3-diselenol-2-ylidene)butylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101160240
Dimethyl 2-[3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2-(1,3-ditellurol-2-ylidene)propylidene]-1,3-dithiole-4,5-dicarboxylate
CID 12964895
Dimethyl 2-[2,3,4-tris[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]cyclobutylidene]-1,3-dithiole-4,5-dicarboxylate
CID 13907515
Dimethyl 2-[2,3-bis[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101160239
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 2-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-3-[5-(1,3-dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101479795
Dimethyl 2-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-3,4-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]butylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101511020
Dimethyl 2-[2,3,4-tris[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]butylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101511021
Dimethyl 2-[2-[5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101688359
Dimethyl 2-[3-[5-[2,3-bis[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate
CID 102045373
Dimethyl 2-[1-[5-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-3-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]propylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-3-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]propan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 102045375

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2,3-bis(4,5-dimethyl-1,3-dithiol-2-ylidene)butylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2,3-bis(4,5-dimethyl-1,3-dithiol-2-ylidene)butylidene]-1,3-dithiole-4,5-dicarboxylate (CID 102189579) is dimethyl 2-[4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2,3-bis(4,5-dimethyl-1,3-dithiol-2-ylidene)butylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2,3-bis(4,5-dimethyl-1,3-dithiol-2-ylidene)butylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2,3-bis(4,5-dimethyl-1,3-dithiol-2-ylidene)butylidene]-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=CC(=C2SC(C)=C(C)S2)C(C=C2SC(C(=O)OC)=C(C(=O)OC)S2)=C2SC(C)=C(C)S2)S1.
What is the InChIKey of dimethyl 2-[4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2,3-bis(4,5-dimethyl-1,3-dithiol-2-ylidene)butylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is SSXWKSHAIRPNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O8S8/c1-11-12(2)38-27(37-11)15(9-17-41-19(23(29)33-5)20(42-17)24(30)34-6)16(28-39-13(3)14(4)40-28)10-18-43-21(25(31)35-7)22(44-18)26(32)36-8/h9-10H,1-8H3.
What are the key properties of dimethyl 2-[4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2,3-bis(4,5-dimethyl-1,3-dithiol-2-ylidene)butylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2,3-bis(4,5-dimethyl-1,3-dithiol-2-ylidene)butylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 747.04 g/mol, XLogP of 8.63, 7 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2,3-bis(4,5-dimethyl-1,3-dithiol-2-ylidene)butylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 102189579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).