(E)-1-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-thiophen-2-ylthieno[2,3-f][1]benzothiol-6-yl]-2-(3-ethyl-2-methylpentyl)sulfanylprop-1-ene-1-thiol

C41H54S6 — CID 144587963

About (E)-1-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-thiophen-2-ylthieno[2,3-f][1]benzothiol-6-yl]-2-(3-ethyl-2-methylpentyl)sulfanylprop-1-ene-1-thiol

(E)-1-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-thiophen-2-ylthieno[2,3-f][1]benzothiol-6-yl]-2-(3-ethyl-2-methylpentyl)sulfanylprop-1-ene-1-thiol (PubChem CID 144587963) has the molecular formula C41H54S6 and a molecular weight of 739.29 g/mol. Its IUPAC name is (E)-1-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-thiophen-2-ylthieno[2,3-f][1]benzothiol-6-yl]-2-(3-ethyl-2-methylpentyl)sulfanylprop-1-ene-1-thiol.

Molecular Properties

• Compound Name: (E)-1-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-thiophen-2-ylthieno[2,3-f][1]benzothiol-6-yl]-2-(3-ethyl-2-methylpentyl)sulfanylprop-1-ene-1-thiol
• PubChem CID: 144587963
• Molecular Formula: C41H54S6
• Molecular Weight: 739.29 g/mol
• Exact Mass: 738.25
• IUPAC Name: (E)-1-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-thiophen-2-ylthieno[2,3-f][1]benzothiol-6-yl]-2-(3-ethyl-2-methylpentyl)sulfanylprop-1-ene-1-thiol
• SMILES: CCCCC(CC)Cc1ccc(-c2c3cc(C(C)(C)C)sc3c(-c3cccs3)c3cc(/C(S)=C(/C)SCC(C)C(CC)CC)sc23)s1
• InChI: InChI=1S/C41H54S6/c1-10-14-16-27(11-2)21-29-18-19-33(45-29)37-31-23-35(41(7,8)9)47-40(31)36(32-17-15-20-43-32)30-22-34(46-39(30)37)38(42)26(6)44-24-25(5)28(12-3)13-4/h15,17-20,22-23,25,27-28,42H,10-14,16,21,24H2,1-9H3/b38-26+
• InChIKey: YMZDHIYIIAKYMT-DZTJYMNTSA-N
• XLogP: 16.05
• TPSA: 0.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.29
LogP ≤ 5	16.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-thiophen-2-ylthieno[2,3-f][1]benzothiol-6-yl]-2-(3-ethyl-2-methylpentyl)sulfanylprop-1-ene-1-thiol?

The IUPAC name of (E)-1-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-thiophen-2-ylthieno[2,3-f][1]benzothiol-6-yl]-2-(3-ethyl-2-methylpentyl)sulfanylprop-1-ene-1-thiol (CID 144587963) is (E)-1-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-thiophen-2-ylthieno[2,3-f][1]benzothiol-6-yl]-2-(3-ethyl-2-methylpentyl)sulfanylprop-1-ene-1-thiol.

What is the SMILES notation for (E)-1-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-thiophen-2-ylthieno[2,3-f][1]benzothiol-6-yl]-2-(3-ethyl-2-methylpentyl)sulfanylprop-1-ene-1-thiol?

The canonical SMILES for (E)-1-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-thiophen-2-ylthieno[2,3-f][1]benzothiol-6-yl]-2-(3-ethyl-2-methylpentyl)sulfanylprop-1-ene-1-thiol is CCCCC(CC)Cc1ccc(-c2c3cc(C(C)(C)C)sc3c(-c3cccs3)c3cc(/C(S)=C(/C)SCC(C)C(CC)CC)sc23)s1.

What is the InChIKey of (E)-1-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-thiophen-2-ylthieno[2,3-f][1]benzothiol-6-yl]-2-(3-ethyl-2-methylpentyl)sulfanylprop-1-ene-1-thiol?

The InChIKey is YMZDHIYIIAKYMT-DZTJYMNTSA-N. The full InChI is InChI=1S/C41H54S6/c1-10-14-16-27(11-2)21-29-18-19-33(45-29)37-31-23-35(41(7,8)9)47-40(31)36(32-17-15-20-43-32)30-22-34(46-39(30)37)38(42)26(6)44-24-25(5)28(12-3)13-4/h15,17-20,22-23,25,27-28,42H,10-14,16,21,24H2,1-9H3/b38-26+.

What are the key properties of (E)-1-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-thiophen-2-ylthieno[2,3-f][1]benzothiol-6-yl]-2-(3-ethyl-2-methylpentyl)sulfanylprop-1-ene-1-thiol?

(E)-1-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-thiophen-2-ylthieno[2,3-f][1]benzothiol-6-yl]-2-(3-ethyl-2-methylpentyl)sulfanylprop-1-ene-1-thiol has a molecular weight of 739.29 g/mol, XLogP of 16.05, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-thiophen-2-ylthieno[2,3-f][1]benzothiol-6-yl]-2-(3-ethyl-2-methylpentyl)sulfanylprop-1-ene-1-thiol is sourced from PubChem (CID 144587963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).