2,2,5,5-tetrapentylthiophene 1,1-dioxide

C24H46O2S — CID 71344546

IUPAC2,2,5,5-tetrapentylthiophene 1,1-dioxide
SMILESCCCCCC1(CCCCC)C=CC(CCCCC)(CCCCC)S1(=O)=O
InChIInChI=1S/C24H46O2S/c1-5-9-13-17-23(18-14-10-6-2)21-22-24(27(23,25)26,19-15-11-7-3)20-16-12-8-4/h21-22H,5-20H2,1-4H3
InChIKeyHHWUAWYHZGWBDF-UHFFFAOYSA-N
MW398.70 g/mol
LogP7.77
Rot. Bonds16

About 2,2,5,5-tetrapentylthiophene 1,1-dioxide

2,2,5,5-tetrapentylthiophene 1,1-dioxide (PubChem CID 71344546) has the molecular formula C24H46O2S and a molecular weight of 398.70 g/mol. Its IUPAC name is 2,2,5,5-tetrapentylthiophene 1,1-dioxide.

Molecular Properties

Compound Name2,2,5,5-tetrapentylthiophene 1,1-dioxide
PubChem CID71344546
Molecular FormulaC24H46O2S
Molecular Weight398.70 g/mol
Exact Mass398.32
IUPAC Name2,2,5,5-tetrapentylthiophene 1,1-dioxide
SMILESCCCCCC1(CCCCC)C=CC(CCCCC)(CCCCC)S1(=O)=O
InChIInChI=1S/C24H46O2S/c1-5-9-13-17-23(18-14-10-6-2)21-22-24(27(23,25)26,19-15-11-7-3)20-16-12-8-4/h21-22H,5-20H2,1-4H3
InChIKeyHHWUAWYHZGWBDF-UHFFFAOYSA-N
XLogP7.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.70
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,5,5-tetrapentylthiophene 1,1-dioxide?
The IUPAC name of 2,2,5,5-tetrapentylthiophene 1,1-dioxide (CID 71344546) is 2,2,5,5-tetrapentylthiophene 1,1-dioxide.
What is the SMILES notation for 2,2,5,5-tetrapentylthiophene 1,1-dioxide?
The canonical SMILES for 2,2,5,5-tetrapentylthiophene 1,1-dioxide is CCCCCC1(CCCCC)C=CC(CCCCC)(CCCCC)S1(=O)=O.
What is the InChIKey of 2,2,5,5-tetrapentylthiophene 1,1-dioxide?
The InChIKey is HHWUAWYHZGWBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O2S/c1-5-9-13-17-23(18-14-10-6-2)21-22-24(27(23,25)26,19-15-11-7-3)20-16-12-8-4/h21-22H,5-20H2,1-4H3.
What are the key properties of 2,2,5,5-tetrapentylthiophene 1,1-dioxide?
2,2,5,5-tetrapentylthiophene 1,1-dioxide has a molecular weight of 398.70 g/mol, XLogP of 7.77, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5,5-tetrapentylthiophene 1,1-dioxide is sourced from PubChem (CID 71344546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).