2-hexyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophene

C18H20S3 — CID 621585

IUPAC2-hexyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophene
SMILESCCCCCCc1ccc(-c2ccc(-c3cccs3)s2)s1
InChIInChI=1S/C18H20S3/c1-2-3-4-5-7-14-9-10-17(20-14)18-12-11-16(21-18)15-8-6-13-19-15/h6,8-13H,2-5,7H2,1H3
InChIKeyLBMUANVIIFUZKC-UHFFFAOYSA-N
MW332.56 g/mol
LogP7.33
Rot. Bonds7

About 2-hexyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophene

2-hexyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophene (PubChem CID 621585) has the molecular formula C18H20S3 and a molecular weight of 332.56 g/mol. Its IUPAC name is 2-hexyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophene.

Molecular Properties

Compound Name2-hexyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophene
PubChem CID621585
Molecular FormulaC18H20S3
Molecular Weight332.56 g/mol
Exact Mass332.07
IUPAC Name2-hexyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophene
SMILESCCCCCCc1ccc(-c2ccc(-c3cccs3)s2)s1
InChIInChI=1S/C18H20S3/c1-2-3-4-5-7-14-9-10-17(20-14)18-12-11-16(21-18)15-8-6-13-19-15/h6,8-13H,2-5,7H2,1H3
InChIKeyLBMUANVIIFUZKC-UHFFFAOYSA-N
XLogP7.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.56
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-hexyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophene?
The IUPAC name of 2-hexyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophene (CID 621585) is 2-hexyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophene.
What is the SMILES notation for 2-hexyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophene?
The canonical SMILES for 2-hexyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophene is CCCCCCc1ccc(-c2ccc(-c3cccs3)s2)s1.
What is the InChIKey of 2-hexyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophene?
The InChIKey is LBMUANVIIFUZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20S3/c1-2-3-4-5-7-14-9-10-17(20-14)18-12-11-16(21-18)15-8-6-13-19-15/h6,8-13H,2-5,7H2,1H3.
What are the key properties of 2-hexyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophene?
2-hexyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophene has a molecular weight of 332.56 g/mol, XLogP of 7.33, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophene is sourced from PubChem (CID 621585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).