3,4-dihexadecoxythiophene

C36H68O2S — CID 4866739

IUPAC3,4-dihexadecoxythiophene
SMILESCCCCCCCCCCCCCCCCOc1cscc1OCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H68O2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-35-33-39-34-36(35)38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3
InChIKeyIIGHVYQGGCJWDR-UHFFFAOYSA-N
MW565.01 g/mol
LogP13.47
Rot. Bonds32

About 3,4-dihexadecoxythiophene

3,4-dihexadecoxythiophene (PubChem CID 4866739) has the molecular formula C36H68O2S and a molecular weight of 565.01 g/mol. Its IUPAC name is 3,4-dihexadecoxythiophene.

Molecular Properties

Compound Name3,4-dihexadecoxythiophene
PubChem CID4866739
Molecular FormulaC36H68O2S
Molecular Weight565.01 g/mol
Exact Mass564.49
IUPAC Name3,4-dihexadecoxythiophene
SMILESCCCCCCCCCCCCCCCCOc1cscc1OCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H68O2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-35-33-39-34-36(35)38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3
InChIKeyIIGHVYQGGCJWDR-UHFFFAOYSA-N
XLogP13.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.01
LogP ≤ 513.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3,4-dihexadecoxythiophene?
The IUPAC name of 3,4-dihexadecoxythiophene (CID 4866739) is 3,4-dihexadecoxythiophene.
What is the SMILES notation for 3,4-dihexadecoxythiophene?
The canonical SMILES for 3,4-dihexadecoxythiophene is CCCCCCCCCCCCCCCCOc1cscc1OCCCCCCCCCCCCCCCC.
What is the InChIKey of 3,4-dihexadecoxythiophene?
The InChIKey is IIGHVYQGGCJWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H68O2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-35-33-39-34-36(35)38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3.
What are the key properties of 3,4-dihexadecoxythiophene?
3,4-dihexadecoxythiophene has a molecular weight of 565.01 g/mol, XLogP of 13.47, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihexadecoxythiophene is sourced from PubChem (CID 4866739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).