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

C26H32O4S10 — CID 101405382

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

dimethyl 2-[5-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 101405382) has the molecular formula C26H32O4S10 and a molecular weight of 729.21 g/mol. Its IUPAC name is dimethyl 2-[5-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-[5-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
• PubChem CID: 101405382
• Molecular Formula: C26H32O4S10
• Molecular Weight: 729.21 g/mol
• Exact Mass: 727.95
• IUPAC Name: dimethyl 2-[5-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
• SMILES: CCCCCCSC1=C(SCCCCCC)SC(=C2SC3=C(S2)SC(=C2SC(C(=O)OC)=C(C(=O)OC)S2)S3)S1
• InChI: InChI=1S/C26H32O4S10/c1-5-7-9-11-13-31-19-20(32-14-12-10-8-6-2)36-23(35-19)24-39-25-26(40-24)38-22(37-25)21-33-15(17(27)29-3)16(34-21)18(28)30-4/h5-14H2,1-4H3
• InChIKey: OJVHXLHWBRAVQD-UHFFFAOYSA-N
• XLogP: 11.60
• TPSA: 52.60 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	729.21
LogP ≤ 5	11.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of dimethyl 2-[5-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 101405382) is dimethyl 2-[5-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate.

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

The canonical SMILES for dimethyl 2-[5-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate is CCCCCCSC1=C(SCCCCCC)SC(=C2SC3=C(S2)SC(=C2SC(C(=O)OC)=C(C(=O)OC)S2)S3)S1.

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

The InChIKey is OJVHXLHWBRAVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O4S10/c1-5-7-9-11-13-31-19-20(32-14-12-10-8-6-2)36-23(35-19)24-39-25-26(40-24)38-22(37-25)21-33-15(17(27)29-3)16(34-21)18(28)30-4/h5-14H2,1-4H3.

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

dimethyl 2-[5-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 729.21 g/mol, XLogP of 11.60, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[5-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 101405382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).