3,4-bis(1-pentadecoxyethyl)thiophene

C38H72O2S — CID 21200067

IUPAC3,4-bis(1-pentadecoxyethyl)thiophene
SMILESCCCCCCCCCCCCCCCOC(C)c1cscc1C(C)OCCCCCCCCCCCCCCC
InChIInChI=1S/C38H72O2S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39-35(3)37-33-41-34-38(37)36(4)40-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h33-36H,5-32H2,1-4H3
InChIKeyJUQNNVUAVTXVKW-UHFFFAOYSA-N
MW593.06 g/mol
LogP14.09
Rot. Bonds32

About 3,4-bis(1-pentadecoxyethyl)thiophene

3,4-bis(1-pentadecoxyethyl)thiophene (PubChem CID 21200067) has the molecular formula C38H72O2S and a molecular weight of 593.06 g/mol. Its IUPAC name is 3,4-bis(1-pentadecoxyethyl)thiophene.

Molecular Properties

Compound Name3,4-bis(1-pentadecoxyethyl)thiophene
PubChem CID21200067
Molecular FormulaC38H72O2S
Molecular Weight593.06 g/mol
Exact Mass592.53
IUPAC Name3,4-bis(1-pentadecoxyethyl)thiophene
SMILESCCCCCCCCCCCCCCCOC(C)c1cscc1C(C)OCCCCCCCCCCCCCCC
InChIInChI=1S/C38H72O2S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39-35(3)37-33-41-34-38(37)36(4)40-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h33-36H,5-32H2,1-4H3
InChIKeyJUQNNVUAVTXVKW-UHFFFAOYSA-N
XLogP14.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.06
LogP ≤ 514.09
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

3,4-bis(4-decan-4-yloxybutyl)thiophene
CID 67519549
1-pentan-3-yloxydecane
CID 173279604
6-octoxyundecane
CID 20520524
10-decoxyicosane
CID 150196888
4-(1-heptoxyethyl)aniline
CID 61263162
1-[2,3-di(tridecoxy)propoxy]tridecane
CID 71331054
2-hexadecoxypropane-1,3-diol
CID 12924931
1-hexan-2-yloxydecane
CID 57029724
1-octan-2-yloxydecane
CID 86220707
1-nonan-2-yloxyoctadecane
CID 88815684
1-[2,3-di(octacosoxy)propoxy]octacosane
CID 139785017
2-decoxyundecane
CID 151498473

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(1-pentadecoxyethyl)thiophene?
The IUPAC name of 3,4-bis(1-pentadecoxyethyl)thiophene (CID 21200067) is 3,4-bis(1-pentadecoxyethyl)thiophene.
What is the SMILES notation for 3,4-bis(1-pentadecoxyethyl)thiophene?
The canonical SMILES for 3,4-bis(1-pentadecoxyethyl)thiophene is CCCCCCCCCCCCCCCOC(C)c1cscc1C(C)OCCCCCCCCCCCCCCC.
What is the InChIKey of 3,4-bis(1-pentadecoxyethyl)thiophene?
The InChIKey is JUQNNVUAVTXVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H72O2S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39-35(3)37-33-41-34-38(37)36(4)40-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h33-36H,5-32H2,1-4H3.
What are the key properties of 3,4-bis(1-pentadecoxyethyl)thiophene?
3,4-bis(1-pentadecoxyethyl)thiophene has a molecular weight of 593.06 g/mol, XLogP of 14.09, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(1-pentadecoxyethyl)thiophene is sourced from PubChem (CID 21200067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).