[(E)-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-4-[4,5-bis(methoxycarbonyl)-2-methylsulfanyl-1,3-dithiol-2-yl]-1-methoxybut-3-enylidene]tungsten;carbon monoxide

C25H20O14S5W — CID 11170471

IUPAC[(E)-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-4-[4,5-bis(methoxycarbonyl)-2-methylsulfanyl-1,3-dithiol-2-yl]-1-methoxybut-3-enylidene]tungsten;carbon monoxide
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C(/C=C/C2(SC)SC(C(=O)OC)=C(C(=O)OC)S2)C(=[W])OC)S1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+]
InChIInChI=1S/C20H20O9S5.5CO.W/c1-25-9-10(19-31-11(15(21)26-2)12(32-19)16(22)27-3)7-8-20(30-6)33-13(17(23)28-4)14(34-20)18(24)29-5;5*1-2;/h7-8H,1-6H3;;;;;;/b8-7+;;;;;;
InChIKeyCHZMIAROJHJPSX-FBJMTUJNSA-N
MW888.60 g/mol
LogP2.98
Rot. Bonds9

About [(E)-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-4-[4,5-bis(methoxycarbonyl)-2-methylsulfanyl-1,3-dithiol-2-yl]-1-methoxybut-3-enylidene]tungsten;carbon monoxide

[(E)-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-4-[4,5-bis(methoxycarbonyl)-2-methylsulfanyl-1,3-dithiol-2-yl]-1-methoxybut-3-enylidene]tungsten;carbon monoxide (PubChem CID 11170471) has the molecular formula C25H20O14S5W and a molecular weight of 888.60 g/mol. Its IUPAC name is [(E)-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-4-[4,5-bis(methoxycarbonyl)-2-methylsulfanyl-1,3-dithiol-2-yl]-1-methoxybut-3-enylidene]tungsten;carbon monoxide.

Molecular Properties

Compound Name[(E)-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-4-[4,5-bis(methoxycarbonyl)-2-methylsulfanyl-1,3-dithiol-2-yl]-1-methoxybut-3-enylidene]tungsten;carbon monoxide
PubChem CID11170471
Molecular FormulaC25H20O14S5W
Molecular Weight888.60 g/mol
Exact Mass887.90
IUPAC Name[(E)-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-4-[4,5-bis(methoxycarbonyl)-2-methylsulfanyl-1,3-dithiol-2-yl]-1-methoxybut-3-enylidene]tungsten;carbon monoxide
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C(/C=C/C2(SC)SC(C(=O)OC)=C(C(=O)OC)S2)C(=[W])OC)S1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+]
InChIInChI=1S/C20H20O9S5.5CO.W/c1-25-9-10(19-31-11(15(21)26-2)12(32-19)16(22)27-3)7-8-20(30-6)33-13(17(23)28-4)14(34-20)18(24)29-5;5*1-2;/h7-8H,1-6H3;;;;;;/b8-7+;;;;;;
InChIKeyCHZMIAROJHJPSX-FBJMTUJNSA-N
XLogP2.98
TPSA213.93 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.60
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

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-[(E)-5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]pent-3-enylidene]-1,3-dithiole-4,5-dicarboxylate
CID 10696801
[(E)-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-4-[4,5-bis(methoxycarbonyl)-2-methylsulfanyl-1,3-dithiol-2-yl]-1-methoxybut-3-enylidene]tungsten
CID 11170472
[2-[4,5-Bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-1-methoxybut-3-enylidene]tungsten;carbon monoxide
CID 11411025
dimethyl 2-[(E)-5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-yl]-3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2-(1,3-diselenol-2-ylidene)pent-4-enylidene]-1,3-dithiole-4,5-dicarboxylate
CID 11768179
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-bis[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101160239

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-4-[4,5-bis(methoxycarbonyl)-2-methylsulfanyl-1,3-dithiol-2-yl]-1-methoxybut-3-enylidene]tungsten;carbon monoxide?
The IUPAC name of [(E)-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-4-[4,5-bis(methoxycarbonyl)-2-methylsulfanyl-1,3-dithiol-2-yl]-1-methoxybut-3-enylidene]tungsten;carbon monoxide (CID 11170471) is [(E)-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-4-[4,5-bis(methoxycarbonyl)-2-methylsulfanyl-1,3-dithiol-2-yl]-1-methoxybut-3-enylidene]tungsten;carbon monoxide.
What is the SMILES notation for [(E)-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-4-[4,5-bis(methoxycarbonyl)-2-methylsulfanyl-1,3-dithiol-2-yl]-1-methoxybut-3-enylidene]tungsten;carbon monoxide?
The canonical SMILES for [(E)-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-4-[4,5-bis(methoxycarbonyl)-2-methylsulfanyl-1,3-dithiol-2-yl]-1-methoxybut-3-enylidene]tungsten;carbon monoxide is COC(=O)C1=C(C(=O)OC)SC(=C(/C=C/C2(SC)SC(C(=O)OC)=C(C(=O)OC)S2)C(=[W])OC)S1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].
What is the InChIKey of [(E)-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-4-[4,5-bis(methoxycarbonyl)-2-methylsulfanyl-1,3-dithiol-2-yl]-1-methoxybut-3-enylidene]tungsten;carbon monoxide?
The InChIKey is CHZMIAROJHJPSX-FBJMTUJNSA-N. The full InChI is InChI=1S/C20H20O9S5.5CO.W/c1-25-9-10(19-31-11(15(21)26-2)12(32-19)16(22)27-3)7-8-20(30-6)33-13(17(23)28-4)14(34-20)18(24)29-5;5*1-2;/h7-8H,1-6H3;;;;;;/b8-7+;;;;;;.
What are the key properties of [(E)-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-4-[4,5-bis(methoxycarbonyl)-2-methylsulfanyl-1,3-dithiol-2-yl]-1-methoxybut-3-enylidene]tungsten;carbon monoxide?
[(E)-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-4-[4,5-bis(methoxycarbonyl)-2-methylsulfanyl-1,3-dithiol-2-yl]-1-methoxybut-3-enylidene]tungsten;carbon monoxide has a molecular weight of 888.60 g/mol, XLogP of 2.98, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-4-[4,5-bis(methoxycarbonyl)-2-methylsulfanyl-1,3-dithiol-2-yl]-1-methoxybut-3-enylidene]tungsten;carbon monoxide is sourced from PubChem (CID 11170471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).