2-hexadecoxythiophene

C20H36OS — CID 21441827

IUPAC2-hexadecoxythiophene
SMILESCCCCCCCCCCCCCCCCOc1cccs1
InChIInChI=1S/C20H36OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-20-17-16-19-22-20/h16-17,19H,2-15,18H2,1H3
InChIKeyIEWBVRAKCCNJTD-UHFFFAOYSA-N
MW324.57 g/mol
LogP7.61
Rot. Bonds16

About 2-hexadecoxythiophene

2-hexadecoxythiophene (PubChem CID 21441827) has the molecular formula C20H36OS and a molecular weight of 324.57 g/mol. Its IUPAC name is 2-hexadecoxythiophene.

Molecular Properties

Compound Name2-hexadecoxythiophene
PubChem CID21441827
Molecular FormulaC20H36OS
Molecular Weight324.57 g/mol
Exact Mass324.25
IUPAC Name2-hexadecoxythiophene
SMILESCCCCCCCCCCCCCCCCOc1cccs1
InChIInChI=1S/C20H36OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-20-17-16-19-22-20/h16-17,19H,2-15,18H2,1H3
InChIKeyIEWBVRAKCCNJTD-UHFFFAOYSA-N
XLogP7.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.57
LogP ≤ 57.61
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-hexadecoxythiophene?
The IUPAC name of 2-hexadecoxythiophene (CID 21441827) is 2-hexadecoxythiophene.
What is the SMILES notation for 2-hexadecoxythiophene?
The canonical SMILES for 2-hexadecoxythiophene is CCCCCCCCCCCCCCCCOc1cccs1.
What is the InChIKey of 2-hexadecoxythiophene?
The InChIKey is IEWBVRAKCCNJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-20-17-16-19-22-20/h16-17,19H,2-15,18H2,1H3.
What are the key properties of 2-hexadecoxythiophene?
2-hexadecoxythiophene has a molecular weight of 324.57 g/mol, XLogP of 7.61, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecoxythiophene is sourced from PubChem (CID 21441827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).