3-hexadecylthiophene

C20H36S — CID 2769638

IUPAC3-hexadecylthiophene
SMILESCCCCCCCCCCCCCCCCc1ccsc1
InChIInChI=1S/C20H36S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-18-21-19-20/h17-19H,2-16H2,1H3
InChIKeyFRVZSODZVJPMKO-UHFFFAOYSA-N
MW308.57 g/mol
LogP7.77
Rot. Bonds15

About 3-hexadecylthiophene

3-hexadecylthiophene (PubChem CID 2769638) has the molecular formula C20H36S and a molecular weight of 308.57 g/mol. Its IUPAC name is 3-hexadecylthiophene.

Molecular Properties

Compound Name3-hexadecylthiophene
PubChem CID2769638
Molecular FormulaC20H36S
Molecular Weight308.57 g/mol
Exact Mass308.25
IUPAC Name3-hexadecylthiophene
SMILESCCCCCCCCCCCCCCCCc1ccsc1
InChIInChI=1S/C20H36S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-18-21-19-20/h17-19H,2-16H2,1H3
InChIKeyFRVZSODZVJPMKO-UHFFFAOYSA-N
XLogP7.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.57
LogP ≤ 57.77
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-hexadecylthiophene?
The IUPAC name of 3-hexadecylthiophene (CID 2769638) is 3-hexadecylthiophene.
What is the SMILES notation for 3-hexadecylthiophene?
The canonical SMILES for 3-hexadecylthiophene is CCCCCCCCCCCCCCCCc1ccsc1.
What is the InChIKey of 3-hexadecylthiophene?
The InChIKey is FRVZSODZVJPMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-18-21-19-20/h17-19H,2-16H2,1H3.
What are the key properties of 3-hexadecylthiophene?
3-hexadecylthiophene has a molecular weight of 308.57 g/mol, XLogP of 7.77, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecylthiophene is sourced from PubChem (CID 2769638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).