2-octadecoxythiophene

C22H40OS — CID 21441816

IUPAC2-octadecoxythiophene
SMILESCCCCCCCCCCCCCCCCCCOc1cccs1
InChIInChI=1S/C22H40OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-22-19-18-21-24-22/h18-19,21H,2-17,20H2,1H3
InChIKeyPJLMCXYGLMZXHP-UHFFFAOYSA-N
MW352.63 g/mol
LogP8.39
Rot. Bonds18

About 2-octadecoxythiophene

2-octadecoxythiophene (PubChem CID 21441816) has the molecular formula C22H40OS and a molecular weight of 352.63 g/mol. Its IUPAC name is 2-octadecoxythiophene.

Molecular Properties

Compound Name2-octadecoxythiophene
PubChem CID21441816
Molecular FormulaC22H40OS
Molecular Weight352.63 g/mol
Exact Mass352.28
IUPAC Name2-octadecoxythiophene
SMILESCCCCCCCCCCCCCCCCCCOc1cccs1
InChIInChI=1S/C22H40OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-22-19-18-21-24-22/h18-19,21H,2-17,20H2,1H3
InChIKeyPJLMCXYGLMZXHP-UHFFFAOYSA-N
XLogP8.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.63
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-octadecoxythiophene?
The IUPAC name of 2-octadecoxythiophene (CID 21441816) is 2-octadecoxythiophene.
What is the SMILES notation for 2-octadecoxythiophene?
The canonical SMILES for 2-octadecoxythiophene is CCCCCCCCCCCCCCCCCCOc1cccs1.
What is the InChIKey of 2-octadecoxythiophene?
The InChIKey is PJLMCXYGLMZXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-22-19-18-21-24-22/h18-19,21H,2-17,20H2,1H3.
What are the key properties of 2-octadecoxythiophene?
2-octadecoxythiophene has a molecular weight of 352.63 g/mol, XLogP of 8.39, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octadecoxythiophene is sourced from PubChem (CID 21441816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).