2-[2-(5-sulfanylthieno[3,2-b]thiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]thieno[3,2-b]thiophene-5-thiol

C26H12S8 — CID 58150721

About 2-[2-(5-sulfanylthieno[3,2-b]thiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]thieno[3,2-b]thiophene-5-thiol

2-[2-(5-sulfanylthieno[3,2-b]thiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]thieno[3,2-b]thiophene-5-thiol (PubChem CID 58150721) has the molecular formula C26H12S8 and a molecular weight of 580.92 g/mol. Its IUPAC name is 2-[2-(5-sulfanylthieno[3,2-b]thiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]thieno[3,2-b]thiophene-5-thiol.

Molecular Properties

• Compound Name: 2-[2-(5-sulfanylthieno[3,2-b]thiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]thieno[3,2-b]thiophene-5-thiol
• PubChem CID: 58150721
• Molecular Formula: C26H12S8
• Molecular Weight: 580.92 g/mol
• Exact Mass: 579.87
• IUPAC Name: 2-[2-(5-sulfanylthieno[3,2-b]thiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]thieno[3,2-b]thiophene-5-thiol
• SMILES: Sc1cc2sc(-c3ccc4c(c3)sc3c5ccc(-c6cc7sc(S)cc7s6)cc5sc43)cc2s1
• InChI: InChI=1S/C26H12S8/c27-23-9-21-19(31-23)7-15(29-21)11-1-3-13-17(5-11)33-26-14-4-2-12(6-18(14)34-25(13)26)16-8-20-22(30-16)10-24(28)32-20/h1-10,27-28H
• InChIKey: JJIJUALDWVOEEH-UHFFFAOYSA-N
• XLogP: 11.73
• TPSA: 0.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.92
LogP ≤ 5	11.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-sulfanylthieno[3,2-b]thiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]thieno[3,2-b]thiophene-5-thiol?

The IUPAC name of 2-[2-(5-sulfanylthieno[3,2-b]thiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]thieno[3,2-b]thiophene-5-thiol (CID 58150721) is 2-[2-(5-sulfanylthieno[3,2-b]thiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]thieno[3,2-b]thiophene-5-thiol.

What is the SMILES notation for 2-[2-(5-sulfanylthieno[3,2-b]thiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]thieno[3,2-b]thiophene-5-thiol?

The canonical SMILES for 2-[2-(5-sulfanylthieno[3,2-b]thiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]thieno[3,2-b]thiophene-5-thiol is Sc1cc2sc(-c3ccc4c(c3)sc3c5ccc(-c6cc7sc(S)cc7s6)cc5sc43)cc2s1.

What is the InChIKey of 2-[2-(5-sulfanylthieno[3,2-b]thiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]thieno[3,2-b]thiophene-5-thiol?

The InChIKey is JJIJUALDWVOEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H12S8/c27-23-9-21-19(31-23)7-15(29-21)11-1-3-13-17(5-11)33-26-14-4-2-12(6-18(14)34-25(13)26)16-8-20-22(30-16)10-24(28)32-20/h1-10,27-28H.

What are the key properties of 2-[2-(5-sulfanylthieno[3,2-b]thiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]thieno[3,2-b]thiophene-5-thiol?

2-[2-(5-sulfanylthieno[3,2-b]thiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]thieno[3,2-b]thiophene-5-thiol has a molecular weight of 580.92 g/mol, XLogP of 11.73, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(5-sulfanylthieno[3,2-b]thiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]thieno[3,2-b]thiophene-5-thiol is sourced from PubChem (CID 58150721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).