2,3-bis[5-(6-methoxyhexyl)thiophen-2-yl]thiophene

C26H36O2S3 — CID 86057568

IUPAC2,3-bis[5-(6-methoxyhexyl)thiophen-2-yl]thiophene
SMILESCOCCCCCCc1ccc(-c2ccsc2-c2ccc(CCCCCCOC)s2)s1
InChIInChI=1S/C26H36O2S3/c1-27-18-9-5-3-7-11-21-13-15-24(30-21)23-17-20-29-26(23)25-16-14-22(31-25)12-8-4-6-10-19-28-2/h13-17,20H,3-12,18-19H2,1-2H3
InChIKeyOICAXLXISJIIOB-UHFFFAOYSA-N
MW476.77 g/mol
LogP8.70
Rot. Bonds16

About 2,3-bis[5-(6-methoxyhexyl)thiophen-2-yl]thiophene

2,3-bis[5-(6-methoxyhexyl)thiophen-2-yl]thiophene (PubChem CID 86057568) has the molecular formula C26H36O2S3 and a molecular weight of 476.77 g/mol. Its IUPAC name is 2,3-bis[5-(6-methoxyhexyl)thiophen-2-yl]thiophene.

Molecular Properties

Compound Name2,3-bis[5-(6-methoxyhexyl)thiophen-2-yl]thiophene
PubChem CID86057568
Molecular FormulaC26H36O2S3
Molecular Weight476.77 g/mol
Exact Mass476.19
IUPAC Name2,3-bis[5-(6-methoxyhexyl)thiophen-2-yl]thiophene
SMILESCOCCCCCCc1ccc(-c2ccsc2-c2ccc(CCCCCCOC)s2)s1
InChIInChI=1S/C26H36O2S3/c1-27-18-9-5-3-7-11-21-13-15-24(30-21)23-17-20-29-26(23)25-16-14-22(31-25)12-8-4-6-10-19-28-2/h13-17,20H,3-12,18-19H2,1-2H3
InChIKeyOICAXLXISJIIOB-UHFFFAOYSA-N
XLogP8.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.77
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis[5-(6-methoxyhexyl)thiophen-2-yl]thiophene?
The IUPAC name of 2,3-bis[5-(6-methoxyhexyl)thiophen-2-yl]thiophene (CID 86057568) is 2,3-bis[5-(6-methoxyhexyl)thiophen-2-yl]thiophene.
What is the SMILES notation for 2,3-bis[5-(6-methoxyhexyl)thiophen-2-yl]thiophene?
The canonical SMILES for 2,3-bis[5-(6-methoxyhexyl)thiophen-2-yl]thiophene is COCCCCCCc1ccc(-c2ccsc2-c2ccc(CCCCCCOC)s2)s1.
What is the InChIKey of 2,3-bis[5-(6-methoxyhexyl)thiophen-2-yl]thiophene?
The InChIKey is OICAXLXISJIIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O2S3/c1-27-18-9-5-3-7-11-21-13-15-24(30-21)23-17-20-29-26(23)25-16-14-22(31-25)12-8-4-6-10-19-28-2/h13-17,20H,3-12,18-19H2,1-2H3.
What are the key properties of 2,3-bis[5-(6-methoxyhexyl)thiophen-2-yl]thiophene?
2,3-bis[5-(6-methoxyhexyl)thiophen-2-yl]thiophene has a molecular weight of 476.77 g/mol, XLogP of 8.70, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[5-(6-methoxyhexyl)thiophen-2-yl]thiophene is sourced from PubChem (CID 86057568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).