3-octylthiophene

C12H20S — CID 566852

IUPAC3-octylthiophene
SMILESCCCCCCCCc1ccsc1
InChIInChI=1S/C12H20S/c1-2-3-4-5-6-7-8-12-9-10-13-11-12/h9-11H,2-8H2,1H3
InChIKeyWQYWXQCOYRZFAV-UHFFFAOYSA-N
MW196.36 g/mol
LogP4.65
Rot. Bonds7

About 3-octylthiophene

3-octylthiophene (PubChem CID 566852) has the molecular formula C12H20S and a molecular weight of 196.36 g/mol. Its IUPAC name is 3-octylthiophene.

Molecular Properties

Compound Name3-octylthiophene
PubChem CID566852
Molecular FormulaC12H20S
Molecular Weight196.36 g/mol
Exact Mass196.13
IUPAC Name3-octylthiophene
SMILESCCCCCCCCc1ccsc1
InChIInChI=1S/C12H20S/c1-2-3-4-5-6-7-8-12-9-10-13-11-12/h9-11H,2-8H2,1H3
InChIKeyWQYWXQCOYRZFAV-UHFFFAOYSA-N
XLogP4.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.36
LogP ≤ 54.65
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-octylthiophene?
The IUPAC name of 3-octylthiophene (CID 566852) is 3-octylthiophene.
What is the SMILES notation for 3-octylthiophene?
The canonical SMILES for 3-octylthiophene is CCCCCCCCc1ccsc1.
What is the InChIKey of 3-octylthiophene?
The InChIKey is WQYWXQCOYRZFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20S/c1-2-3-4-5-6-7-8-12-9-10-13-11-12/h9-11H,2-8H2,1H3.
What are the key properties of 3-octylthiophene?
3-octylthiophene has a molecular weight of 196.36 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octylthiophene is sourced from PubChem (CID 566852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).