2-(15-octylsulfanylpentadecyl)oxolane

C27H54OS — CID 23326562

IUPAC2-(15-octylsulfanylpentadecyl)oxolane
SMILESCCCCCCCCSCCCCCCCCCCCCCCCC1CCCO1
InChIInChI=1S/C27H54OS/c1-2-3-4-5-16-19-25-29-26-20-17-14-12-10-8-6-7-9-11-13-15-18-22-27-23-21-24-28-27/h27H,2-26H2,1H3
InChIKeyIWKVCEIAHBKDIN-UHFFFAOYSA-N
MW426.80 g/mol
LogP9.72
Rot. Bonds23

About 2-(15-octylsulfanylpentadecyl)oxolane

2-(15-octylsulfanylpentadecyl)oxolane (PubChem CID 23326562) has the molecular formula C27H54OS and a molecular weight of 426.80 g/mol. Its IUPAC name is 2-(15-octylsulfanylpentadecyl)oxolane.

Molecular Properties

Compound Name2-(15-octylsulfanylpentadecyl)oxolane
PubChem CID23326562
Molecular FormulaC27H54OS
Molecular Weight426.80 g/mol
Exact Mass426.39
IUPAC Name2-(15-octylsulfanylpentadecyl)oxolane
SMILESCCCCCCCCSCCCCCCCCCCCCCCCC1CCCO1
InChIInChI=1S/C27H54OS/c1-2-3-4-5-16-19-25-29-26-20-17-14-12-10-8-6-7-9-11-13-15-18-22-27-23-21-24-28-27/h27H,2-26H2,1H3
InChIKeyIWKVCEIAHBKDIN-UHFFFAOYSA-N
XLogP9.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.80
LogP ≤ 59.72
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-(15-octylsulfanylpentadecyl)oxolane?
The IUPAC name of 2-(15-octylsulfanylpentadecyl)oxolane (CID 23326562) is 2-(15-octylsulfanylpentadecyl)oxolane.
What is the SMILES notation for 2-(15-octylsulfanylpentadecyl)oxolane?
The canonical SMILES for 2-(15-octylsulfanylpentadecyl)oxolane is CCCCCCCCSCCCCCCCCCCCCCCCC1CCCO1.
What is the InChIKey of 2-(15-octylsulfanylpentadecyl)oxolane?
The InChIKey is IWKVCEIAHBKDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54OS/c1-2-3-4-5-16-19-25-29-26-20-17-14-12-10-8-6-7-9-11-13-15-18-22-27-23-21-24-28-27/h27H,2-26H2,1H3.
What are the key properties of 2-(15-octylsulfanylpentadecyl)oxolane?
2-(15-octylsulfanylpentadecyl)oxolane has a molecular weight of 426.80 g/mol, XLogP of 9.72, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(15-octylsulfanylpentadecyl)oxolane is sourced from PubChem (CID 23326562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).