dimethyl 2-[4-[5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]cyclohexylidene]-1,3-dithiole-4,5-dicarboxylate

C24H20O8S8 — CID 101355998

About dimethyl 2-[4-[5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]cyclohexylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[4-[5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]cyclohexylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 101355998) has the molecular formula C24H20O8S8 and a molecular weight of 692.95 g/mol. Its IUPAC name is dimethyl 2-[4-[5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]cyclohexylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-[4-[5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]cyclohexylidene]-1,3-dithiole-4,5-dicarboxylate
• PubChem CID: 101355998
• Molecular Formula: C24H20O8S8
• Molecular Weight: 692.95 g/mol
• Exact Mass: 691.89
• IUPAC Name: dimethyl 2-[4-[5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]cyclohexylidene]-1,3-dithiole-4,5-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)SC(=C2CCC(=C3SC4=C(S3)SC(=C3SC(C(=O)OC)=C(C(=O)OC)S3)S4)CC2)S1
• InChI: InChI=1S/C24H20O8S8/c1-29-15(25)11-12(16(26)30-2)34-19(33-11)9-5-7-10(8-6-9)20-37-23-24(38-20)40-22(39-23)21-35-13(17(27)31-3)14(36-21)18(28)32-4/h5-8H2,1-4H3
• InChIKey: PXHPFPKTBGFMPC-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 105.20 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.95
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[4-[5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]cyclohexylidene]-1,3-dithiole-4,5-dicarboxylate?

The IUPAC name of dimethyl 2-[4-[5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]cyclohexylidene]-1,3-dithiole-4,5-dicarboxylate (CID 101355998) is dimethyl 2-[4-[5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]cyclohexylidene]-1,3-dithiole-4,5-dicarboxylate.

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

The canonical SMILES for dimethyl 2-[4-[5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]cyclohexylidene]-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=C2CCC(=C3SC4=C(S3)SC(=C3SC(C(=O)OC)=C(C(=O)OC)S3)S4)CC2)S1.

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

The InChIKey is PXHPFPKTBGFMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O8S8/c1-29-15(25)11-12(16(26)30-2)34-19(33-11)9-5-7-10(8-6-9)20-37-23-24(38-20)40-22(39-23)21-35-13(17(27)31-3)14(36-21)18(28)32-4/h5-8H2,1-4H3.

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

dimethyl 2-[4-[5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]cyclohexylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 692.95 g/mol, XLogP of 7.27, 4 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[4-[5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]cyclohexylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 101355998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).