3,4-dihexylthiophene

C16H28S — CID 15360364

IUPAC3,4-dihexylthiophene
SMILESCCCCCCc1cscc1CCCCCC
InChIInChI=1S/C16H28S/c1-3-5-7-9-11-15-13-17-14-16(15)12-10-8-6-4-2/h13-14H,3-12H2,1-2H3
InChIKeyYIRIIAIZQBBXHL-UHFFFAOYSA-N
MW252.47 g/mol
LogP5.99
Rot. Bonds10

About 3,4-dihexylthiophene

3,4-dihexylthiophene (PubChem CID 15360364) has the molecular formula C16H28S and a molecular weight of 252.47 g/mol. Its IUPAC name is 3,4-dihexylthiophene.

Molecular Properties

Compound Name3,4-dihexylthiophene
PubChem CID15360364
Molecular FormulaC16H28S
Molecular Weight252.47 g/mol
Exact Mass252.19
IUPAC Name3,4-dihexylthiophene
SMILESCCCCCCc1cscc1CCCCCC
InChIInChI=1S/C16H28S/c1-3-5-7-9-11-15-13-17-14-16(15)12-10-8-6-4-2/h13-14H,3-12H2,1-2H3
InChIKeyYIRIIAIZQBBXHL-UHFFFAOYSA-N
XLogP5.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.47
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3,4-dihexylthiophene?
The IUPAC name of 3,4-dihexylthiophene (CID 15360364) is 3,4-dihexylthiophene.
What is the SMILES notation for 3,4-dihexylthiophene?
The canonical SMILES for 3,4-dihexylthiophene is CCCCCCc1cscc1CCCCCC.
What is the InChIKey of 3,4-dihexylthiophene?
The InChIKey is YIRIIAIZQBBXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28S/c1-3-5-7-9-11-15-13-17-14-16(15)12-10-8-6-4-2/h13-14H,3-12H2,1-2H3.
What are the key properties of 3,4-dihexylthiophene?
3,4-dihexylthiophene has a molecular weight of 252.47 g/mol, XLogP of 5.99, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihexylthiophene is sourced from PubChem (CID 15360364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).