dimethyl 2-[6-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]hexylidene]-1,3-dithiole-4,5-dicarboxylate

C20H22O8S4 — CID 177465654

IUPACdimethyl 2-[6-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]hexylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=CCCCCC=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1
InChIInChI=1S/C20H22O8S4/c1-25-17(21)13-14(18(22)26-2)30-11(29-13)9-7-5-6-8-10-12-31-15(19(23)27-3)16(32-12)20(24)28-4/h9-10H,5-8H2,1-4H3
InChIKeyBFVAPQJQENQEHB-UHFFFAOYSA-N
MW518.66 g/mol
LogP4.30
Rot. Bonds9

About dimethyl 2-[6-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]hexylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[6-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]hexylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 177465654) has the molecular formula C20H22O8S4 and a molecular weight of 518.66 g/mol. Its IUPAC name is dimethyl 2-[6-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]hexylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[6-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]hexylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID177465654
Molecular FormulaC20H22O8S4
Molecular Weight518.66 g/mol
Exact Mass518.02
IUPAC Namedimethyl 2-[6-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]hexylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=CCCCCC=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1
InChIInChI=1S/C20H22O8S4/c1-25-17(21)13-14(18(22)26-2)30-11(29-13)9-7-5-6-8-10-12-31-15(19(23)27-3)16(32-12)20(24)28-4/h9-10H,5-8H2,1-4H3
InChIKeyBFVAPQJQENQEHB-UHFFFAOYSA-N
XLogP4.30
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl 2-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate
CID 13120072
Dimethyl 2-{4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2-cyclohexen-1-ylidene}-1,3-dithiole-4,5-dicarboxylate
CID 9498926
Dimethyl 2-[3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2-oxopropylidene]-1,3-dithiole-4,5-dicarboxylate
CID 20715611
CID 10675700
CID 10675700
Dimethyl 2-[5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]thiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 10984168
Dimethyl 2-[2-[4,5-bis(acetyloxymethyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate
CID 100916070
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-[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

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[6-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]hexylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[6-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]hexylidene]-1,3-dithiole-4,5-dicarboxylate (CID 177465654) is dimethyl 2-[6-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]hexylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[6-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]hexylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[6-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]hexylidene]-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=CCCCCC=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1.
What is the InChIKey of dimethyl 2-[6-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]hexylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is BFVAPQJQENQEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O8S4/c1-25-17(21)13-14(18(22)26-2)30-11(29-13)9-7-5-6-8-10-12-31-15(19(23)27-3)16(32-12)20(24)28-4/h9-10H,5-8H2,1-4H3.
What are the key properties of dimethyl 2-[6-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]hexylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[6-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]hexylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 518.66 g/mol, XLogP of 4.30, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[6-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]hexylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 177465654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).