dimethyl 2-[[(2Z)-2-[4-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate

C22H16O8S8 — CID 177422913

About dimethyl 2-[[(2Z)-2-[4-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[[(2Z)-2-[4-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 177422913) has the molecular formula C22H16O8S8 and a molecular weight of 664.90 g/mol. Its IUPAC name is dimethyl 2-[[(2Z)-2-[4-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-[[(2Z)-2-[4-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate
• PubChem CID: 177422913
• Molecular Formula: C22H16O8S8
• Molecular Weight: 664.90 g/mol
• Exact Mass: 663.86
• IUPAC Name: dimethyl 2-[[(2Z)-2-[4-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)SC(=CC2=CS/C(=C3\SC=C(C=C4SC(C(=O)OC)=C(C(=O)OC)S4)S3)S2)S1
• InChI: InChI=1S/C22H16O8S8/c1-27-17(23)13-14(18(24)28-2)36-11(35-13)5-9-7-31-21(33-9)22-32-8-10(34-22)6-12-37-15(19(25)29-3)16(38-12)20(26)30-4/h5-8H,1-4H3/b22-21-
• InChIKey: UPEBMIMAPKOADS-DQRAZIAOSA-N
• XLogP: 6.51
• TPSA: 105.20 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.90
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(2Z)-2-[4-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate?

The IUPAC name of dimethyl 2-[[(2Z)-2-[4-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate (CID 177422913) is dimethyl 2-[[(2Z)-2-[4-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate.

What is the SMILES notation for dimethyl 2-[[(2Z)-2-[4-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate?

The canonical SMILES for dimethyl 2-[[(2Z)-2-[4-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=CC2=CS/C(=C3\SC=C(C=C4SC(C(=O)OC)=C(C(=O)OC)S4)S3)S2)S1.

What is the InChIKey of dimethyl 2-[[(2Z)-2-[4-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate?

The InChIKey is UPEBMIMAPKOADS-DQRAZIAOSA-N. The full InChI is InChI=1S/C22H16O8S8/c1-27-17(23)13-14(18(24)28-2)36-11(35-13)5-9-7-31-21(33-9)22-32-8-10(34-22)6-12-37-15(19(25)29-3)16(38-12)20(26)30-4/h5-8H,1-4H3/b22-21-.

What are the key properties of dimethyl 2-[[(2Z)-2-[4-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate?

dimethyl 2-[[(2Z)-2-[4-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 664.90 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[[(2Z)-2-[4-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 177422913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).