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

C17H12O10S2W — CID 11411025

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

[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-1-methoxybut-3-enylidene]tungsten;carbon monoxide (PubChem CID 11411025) has the molecular formula C17H12O10S2W and a molecular weight of 624.25 g/mol. Its IUPAC name is [2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-1-methoxybut-3-enylidene]tungsten;carbon monoxide.

Molecular Properties

• Compound Name: [2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-1-methoxybut-3-enylidene]tungsten;carbon monoxide
• PubChem CID: 11411025
• Molecular Formula: C17H12O10S2W
• Molecular Weight: 624.25 g/mol
• Exact Mass: 623.94
• IUPAC Name: [2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-1-methoxybut-3-enylidene]tungsten;carbon monoxide
• SMILES: C=CC(C(=[W])OC)=C1SC(C(=O)OC)=C(C(=O)OC)S1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+]
• InChI: InChI=1S/C12H12O5S2.5CO.W/c1-5-7(6-15-2)12-18-8(10(13)16-3)9(19-12)11(14)17-4;5*1-2;/h5H,1H2,2-4H3
• InChIKey: WCXSDJJRQTYKHH-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 161.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.25
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-1-methoxybut-3-enylidene]tungsten;carbon monoxide?

The IUPAC name of [2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-1-methoxybut-3-enylidene]tungsten;carbon monoxide (CID 11411025) is [2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-1-methoxybut-3-enylidene]tungsten;carbon monoxide.

What is the SMILES notation for [2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-1-methoxybut-3-enylidene]tungsten;carbon monoxide?

The canonical SMILES for [2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-1-methoxybut-3-enylidene]tungsten;carbon monoxide is C=CC(C(=[W])OC)=C1SC(C(=O)OC)=C(C(=O)OC)S1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].

What is the InChIKey of [2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-1-methoxybut-3-enylidene]tungsten;carbon monoxide?

The InChIKey is WCXSDJJRQTYKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5S2.5CO.W/c1-5-7(6-15-2)12-18-8(10(13)16-3)9(19-12)11(14)17-4;5*1-2;/h5H,1H2,2-4H3;;;;;;.

What are the key properties of [2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-1-methoxybut-3-enylidene]tungsten;carbon monoxide?

[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-1-methoxybut-3-enylidene]tungsten;carbon monoxide has a molecular weight of 624.25 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-1-methoxybut-3-enylidene]tungsten;carbon monoxide is sourced from PubChem (CID 11411025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).