3-octadecylthiophene

C22H40S — CID 566857

IUPAC3-octadecylthiophene
SMILESCCCCCCCCCCCCCCCCCCc1ccsc1
InChIInChI=1S/C22H40S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-20-23-21-22/h19-21H,2-18H2,1H3
InChIKeyARFJPHXJBIEWSZ-UHFFFAOYSA-N
MW336.63 g/mol
LogP8.55
Rot. Bonds17

About 3-octadecylthiophene

3-octadecylthiophene (PubChem CID 566857) has the molecular formula C22H40S and a molecular weight of 336.63 g/mol. Its IUPAC name is 3-octadecylthiophene.

Molecular Properties

Compound Name3-octadecylthiophene
PubChem CID566857
Molecular FormulaC22H40S
Molecular Weight336.63 g/mol
Exact Mass336.29
IUPAC Name3-octadecylthiophene
SMILESCCCCCCCCCCCCCCCCCCc1ccsc1
InChIInChI=1S/C22H40S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-20-23-21-22/h19-21H,2-18H2,1H3
InChIKeyARFJPHXJBIEWSZ-UHFFFAOYSA-N
XLogP8.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.63
LogP ≤ 58.55
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-octadecylthiophene?
The IUPAC name of 3-octadecylthiophene (CID 566857) is 3-octadecylthiophene.
What is the SMILES notation for 3-octadecylthiophene?
The canonical SMILES for 3-octadecylthiophene is CCCCCCCCCCCCCCCCCCc1ccsc1.
What is the InChIKey of 3-octadecylthiophene?
The InChIKey is ARFJPHXJBIEWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-20-23-21-22/h19-21H,2-18H2,1H3.
What are the key properties of 3-octadecylthiophene?
3-octadecylthiophene has a molecular weight of 336.63 g/mol, XLogP of 8.55, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octadecylthiophene is sourced from PubChem (CID 566857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).