2-(2,6-dioctoxyphenyl)thiophene

C26H40O2S — CID 129070444

IUPAC2-(2,6-dioctoxyphenyl)thiophene
SMILESCCCCCCCCOc1cccc(OCCCCCCCC)c1-c1cccs1
InChIInChI=1S/C26H40O2S/c1-3-5-7-9-11-13-20-27-23-17-15-18-24(26(23)25-19-16-22-29-25)28-21-14-12-10-8-6-4-2/h15-19,22H,3-14,20-21H2,1-2H3
InChIKeyWDQVXVUVJGRGTK-UHFFFAOYSA-N
MW416.67 g/mol
LogP8.89
Rot. Bonds17

About 2-(2,6-dioctoxyphenyl)thiophene

2-(2,6-dioctoxyphenyl)thiophene (PubChem CID 129070444) has the molecular formula C26H40O2S and a molecular weight of 416.67 g/mol. Its IUPAC name is 2-(2,6-dioctoxyphenyl)thiophene.

Molecular Properties

Compound Name2-(2,6-dioctoxyphenyl)thiophene
PubChem CID129070444
Molecular FormulaC26H40O2S
Molecular Weight416.67 g/mol
Exact Mass416.27
IUPAC Name2-(2,6-dioctoxyphenyl)thiophene
SMILESCCCCCCCCOc1cccc(OCCCCCCCC)c1-c1cccs1
InChIInChI=1S/C26H40O2S/c1-3-5-7-9-11-13-20-27-23-17-15-18-24(26(23)25-19-16-22-29-25)28-21-14-12-10-8-6-4-2/h15-19,22H,3-14,20-21H2,1-2H3
InChIKeyWDQVXVUVJGRGTK-UHFFFAOYSA-N
XLogP8.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.67
LogP ≤ 58.89
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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Related Compounds

5,6-didodecoxy-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole
CID 102306399
2-octoxythiophene
CID 66725658
2-hexoxythiophene
CID 14473225
1,2,3-tridodecoxybenzene
CID 11308140
1,2,3-trihexadecoxybenzene
CID 15518170
2-methyl-3-octadecoxythiophene
CID 91356993
1,5-di(pentadecoxy)anthracene-9,10-dione
CID 132915778
2,6-di(nonoxy)phenol
CID 22024876
2,6-diheptoxyphenol
CID 57426104
2-ethyl-3-octadecoxythiophene
CID 91523496
1-ethoxy-3-hexoxy-2-phenylbenzene
CID 141138385
2-(2,5-dibutoxyphenyl)thiophene
CID 3633099

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioctoxyphenyl)thiophene?
The IUPAC name of 2-(2,6-dioctoxyphenyl)thiophene (CID 129070444) is 2-(2,6-dioctoxyphenyl)thiophene.
What is the SMILES notation for 2-(2,6-dioctoxyphenyl)thiophene?
The canonical SMILES for 2-(2,6-dioctoxyphenyl)thiophene is CCCCCCCCOc1cccc(OCCCCCCCC)c1-c1cccs1.
What is the InChIKey of 2-(2,6-dioctoxyphenyl)thiophene?
The InChIKey is WDQVXVUVJGRGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O2S/c1-3-5-7-9-11-13-20-27-23-17-15-18-24(26(23)25-19-16-22-29-25)28-21-14-12-10-8-6-4-2/h15-19,22H,3-14,20-21H2,1-2H3.
What are the key properties of 2-(2,6-dioctoxyphenyl)thiophene?
2-(2,6-dioctoxyphenyl)thiophene has a molecular weight of 416.67 g/mol, XLogP of 8.89, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioctoxyphenyl)thiophene is sourced from PubChem (CID 129070444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).