dimethyl 2-[(E)-5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]pent-3-enylidene]-1,3-dithiole-4,5-dicarboxylate

C19H18O8S4 — CID 10696801

About dimethyl 2-[(E)-5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]pent-3-enylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[(E)-5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]pent-3-enylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 10696801) has the molecular formula C19H18O8S4 and a molecular weight of 502.61 g/mol. Its IUPAC name is dimethyl 2-[(E)-5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]pent-3-enylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-[(E)-5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]pent-3-enylidene]-1,3-dithiole-4,5-dicarboxylate
• PubChem CID: 10696801
• Molecular Formula: C19H18O8S4
• Molecular Weight: 502.61 g/mol
• Exact Mass: 501.99
• IUPAC Name: dimethyl 2-[(E)-5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]pent-3-enylidene]-1,3-dithiole-4,5-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)SC(=C/C=C/CC=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1
• InChI: InChI=1S/C19H18O8S4/c1-24-16(20)12-13(17(21)25-2)29-10(28-12)8-6-5-7-9-11-30-14(18(22)26-3)15(31-11)19(23)27-4/h5-6,8-9H,7H2,1-4H3/b6-5+
• InChIKey: RCHOPRDPYPZMAM-AATRIKPKSA-N
• XLogP: 3.69
• TPSA: 105.20 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.61
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-[(E)-5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]pent-3-enylidene]-1,3-dithiole-4,5-dicarboxylate?

The IUPAC name of dimethyl 2-[(E)-5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]pent-3-enylidene]-1,3-dithiole-4,5-dicarboxylate (CID 10696801) is dimethyl 2-[(E)-5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]pent-3-enylidene]-1,3-dithiole-4,5-dicarboxylate.

What is the SMILES notation for dimethyl 2-[(E)-5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]pent-3-enylidene]-1,3-dithiole-4,5-dicarboxylate?

The canonical SMILES for dimethyl 2-[(E)-5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]pent-3-enylidene]-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=C/C=C/CC=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1.

What is the InChIKey of dimethyl 2-[(E)-5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]pent-3-enylidene]-1,3-dithiole-4,5-dicarboxylate?

The InChIKey is RCHOPRDPYPZMAM-AATRIKPKSA-N. The full InChI is InChI=1S/C19H18O8S4/c1-24-16(20)12-13(17(21)25-2)29-10(28-12)8-6-5-7-9-11-30-14(18(22)26-3)15(31-11)19(23)27-4/h5-6,8-9H,7H2,1-4H3/b6-5+.

What are the key properties of dimethyl 2-[(E)-5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]pent-3-enylidene]-1,3-dithiole-4,5-dicarboxylate?

dimethyl 2-[(E)-5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]pent-3-enylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 502.61 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[(E)-5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]pent-3-enylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 10696801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).