3-hexylthiophene

C10H16S — CID 566849

IUPAC3-hexylthiophene
SMILESCCCCCCc1ccsc1
InChIInChI=1S/C10H16S/c1-2-3-4-5-6-10-7-8-11-9-10/h7-9H,2-6H2,1H3
InChIKeyJEDHEMYZURJGRQ-UHFFFAOYSA-N
MW168.31 g/mol
LogP3.87
Rot. Bonds5

About 3-hexylthiophene

3-hexylthiophene (PubChem CID 566849) has the molecular formula C10H16S and a molecular weight of 168.31 g/mol. Its IUPAC name is 3-hexylthiophene.

Molecular Properties

Compound Name3-hexylthiophene
PubChem CID566849
Molecular FormulaC10H16S
Molecular Weight168.31 g/mol
Exact Mass168.10
IUPAC Name3-hexylthiophene
SMILESCCCCCCc1ccsc1
InChIInChI=1S/C10H16S/c1-2-3-4-5-6-10-7-8-11-9-10/h7-9H,2-6H2,1H3
InChIKeyJEDHEMYZURJGRQ-UHFFFAOYSA-N
XLogP3.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.31
LogP ≤ 53.87
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-hexylthiophene?
The IUPAC name of 3-hexylthiophene (CID 566849) is 3-hexylthiophene.
What is the SMILES notation for 3-hexylthiophene?
The canonical SMILES for 3-hexylthiophene is CCCCCCc1ccsc1.
What is the InChIKey of 3-hexylthiophene?
The InChIKey is JEDHEMYZURJGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16S/c1-2-3-4-5-6-10-7-8-11-9-10/h7-9H,2-6H2,1H3.
What are the key properties of 3-hexylthiophene?
3-hexylthiophene has a molecular weight of 168.31 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylthiophene is sourced from PubChem (CID 566849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).