2-[13-(1-propylcyclopentyl)sulfanyltridecyl]oxolane

C25H48OS — CID 23326555

IUPAC2-[13-(1-propylcyclopentyl)sulfanyltridecyl]oxolane
SMILESCCCC1(SCCCCCCCCCCCCCC2CCCO2)CCCC1
InChIInChI=1S/C25H48OS/c1-2-19-25(20-13-14-21-25)27-23-15-11-9-7-5-3-4-6-8-10-12-17-24-18-16-22-26-24/h24H,2-23H2,1H3
InChIKeyFLLKCFPISZVTGG-UHFFFAOYSA-N
MW396.73 g/mol
LogP8.69
Rot. Bonds17

About 2-[13-(1-propylcyclopentyl)sulfanyltridecyl]oxolane

2-[13-(1-propylcyclopentyl)sulfanyltridecyl]oxolane (PubChem CID 23326555) has the molecular formula C25H48OS and a molecular weight of 396.73 g/mol. Its IUPAC name is 2-[13-(1-propylcyclopentyl)sulfanyltridecyl]oxolane.

Molecular Properties

Compound Name2-[13-(1-propylcyclopentyl)sulfanyltridecyl]oxolane
PubChem CID23326555
Molecular FormulaC25H48OS
Molecular Weight396.73 g/mol
Exact Mass396.34
IUPAC Name2-[13-(1-propylcyclopentyl)sulfanyltridecyl]oxolane
SMILESCCCC1(SCCCCCCCCCCCCCC2CCCO2)CCCC1
InChIInChI=1S/C25H48OS/c1-2-19-25(20-13-14-21-25)27-23-15-11-9-7-5-3-4-6-8-10-12-17-24-18-16-22-26-24/h24H,2-23H2,1H3
InChIKeyFLLKCFPISZVTGG-UHFFFAOYSA-N
XLogP8.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.73
LogP ≤ 58.69
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-[13-(1-propylcyclopentyl)sulfanyltridecyl]oxolane?
The IUPAC name of 2-[13-(1-propylcyclopentyl)sulfanyltridecyl]oxolane (CID 23326555) is 2-[13-(1-propylcyclopentyl)sulfanyltridecyl]oxolane.
What is the SMILES notation for 2-[13-(1-propylcyclopentyl)sulfanyltridecyl]oxolane?
The canonical SMILES for 2-[13-(1-propylcyclopentyl)sulfanyltridecyl]oxolane is CCCC1(SCCCCCCCCCCCCCC2CCCO2)CCCC1.
What is the InChIKey of 2-[13-(1-propylcyclopentyl)sulfanyltridecyl]oxolane?
The InChIKey is FLLKCFPISZVTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48OS/c1-2-19-25(20-13-14-21-25)27-23-15-11-9-7-5-3-4-6-8-10-12-17-24-18-16-22-26-24/h24H,2-23H2,1H3.
What are the key properties of 2-[13-(1-propylcyclopentyl)sulfanyltridecyl]oxolane?
2-[13-(1-propylcyclopentyl)sulfanyltridecyl]oxolane has a molecular weight of 396.73 g/mol, XLogP of 8.69, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[13-(1-propylcyclopentyl)sulfanyltridecyl]oxolane is sourced from PubChem (CID 23326555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).