3-nonylthiophene

C13H22S — CID 566853

IUPAC3-nonylthiophene
SMILESCCCCCCCCCc1ccsc1
InChIInChI=1S/C13H22S/c1-2-3-4-5-6-7-8-9-13-10-11-14-12-13/h10-12H,2-9H2,1H3
InChIKeyUUHSVAMCIZLNDQ-UHFFFAOYSA-N
MW210.39 g/mol
LogP5.04
Rot. Bonds8

About 3-nonylthiophene

3-nonylthiophene (PubChem CID 566853) has the molecular formula C13H22S and a molecular weight of 210.39 g/mol. Its IUPAC name is 3-nonylthiophene.

Molecular Properties

Compound Name3-nonylthiophene
PubChem CID566853
Molecular FormulaC13H22S
Molecular Weight210.39 g/mol
Exact Mass210.14
IUPAC Name3-nonylthiophene
SMILESCCCCCCCCCc1ccsc1
InChIInChI=1S/C13H22S/c1-2-3-4-5-6-7-8-9-13-10-11-14-12-13/h10-12H,2-9H2,1H3
InChIKeyUUHSVAMCIZLNDQ-UHFFFAOYSA-N
XLogP5.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500210.39
LogP ≤ 55.04
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-nonylthiophene?
The IUPAC name of 3-nonylthiophene (CID 566853) is 3-nonylthiophene.
What is the SMILES notation for 3-nonylthiophene?
The canonical SMILES for 3-nonylthiophene is CCCCCCCCCc1ccsc1.
What is the InChIKey of 3-nonylthiophene?
The InChIKey is UUHSVAMCIZLNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22S/c1-2-3-4-5-6-7-8-9-13-10-11-14-12-13/h10-12H,2-9H2,1H3.
What are the key properties of 3-nonylthiophene?
3-nonylthiophene has a molecular weight of 210.39 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nonylthiophene is sourced from PubChem (CID 566853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).