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

C24H16O8S10 — CID 101479795

IUPACdimethyl 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
SMILESCOC(=O)C1=C(C(=O)OC)SC(=CC(C=C2SC3=C(S2)SC(=C2SC=CS2)S3)=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1
InChIInChI=1S/C24H16O8S10/c1-29-16(25)12-13(17(26)30-2)36-10(35-12)7-9(20-39-14(18(27)31-3)15(40-20)19(28)32-4)8-11-37-23-24(38-11)42-22(41-23)21-33-5-6-34-21/h5-8H,1-4H3
InChIKeyUSXHDAFCHRATDU-UHFFFAOYSA-N
MW753.05 g/mol
LogP8.12
Rot. Bonds6

About 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

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 (PubChem CID 101479795) has the molecular formula C24H16O8S10 and a molecular weight of 753.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl 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
PubChem CID101479795
Molecular FormulaC24H16O8S10
Molecular Weight753.05 g/mol
Exact Mass751.81
IUPAC Namedimethyl 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
SMILESCOC(=O)C1=C(C(=O)OC)SC(=CC(C=C2SC3=C(S2)SC(=C2SC=CS2)S3)=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1
InChIInChI=1S/C24H16O8S10/c1-29-16(25)12-13(17(26)30-2)36-10(35-12)7-9(20-39-14(18(27)31-3)15(40-20)19(28)32-4)8-11-37-23-24(38-11)42-22(41-23)21-33-5-6-34-21/h5-8H,1-4H3
InChIKeyUSXHDAFCHRATDU-UHFFFAOYSA-N
XLogP8.12
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500753.05
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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-thiopyran-4-ylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 15257941
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-[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
Dimethyl 2-[2-(5-thiopyran-4-ylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene)ethylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101241011
Dimethyl 2-[2-[5-[2-[4,5-bis(ethylsulfanyl)-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 101357277
Dimethyl 2-[2-[4-[[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101479801
Dimethyl 2-[2-[4-[2-[[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101479802
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(C(=O)OC)SC(=CC(C=C2SC3=C(S2)SC(=C2SC=CS2)S3)=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1.
What is the InChIKey of 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?
The InChIKey is USXHDAFCHRATDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16O8S10/c1-29-16(25)12-13(17(26)30-2)36-10(35-12)7-9(20-39-14(18(27)31-3)15(40-20)19(28)32-4)8-11-37-23-24(38-11)42-22(41-23)21-33-5-6-34-21/h5-8H,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 753.05 g/mol, XLogP of 8.12, 6 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101479795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).