2-(11-nonylsulfanylundecyl)oxane

C25H50OS — CID 23326567

IUPAC2-(11-nonylsulfanylundecyl)oxane
SMILESCCCCCCCCCSCCCCCCCCCCCC1CCCCO1
InChIInChI=1S/C25H50OS/c1-2-3-4-5-10-13-18-23-27-24-19-14-11-8-6-7-9-12-15-20-25-21-16-17-22-26-25/h25H,2-24H2,1H3
InChIKeyXBSVICYWTUKMHG-UHFFFAOYSA-N
MW398.74 g/mol
LogP8.94
Rot. Bonds20

About 2-(11-nonylsulfanylundecyl)oxane

2-(11-nonylsulfanylundecyl)oxane (PubChem CID 23326567) has the molecular formula C25H50OS and a molecular weight of 398.74 g/mol. Its IUPAC name is 2-(11-nonylsulfanylundecyl)oxane.

Molecular Properties

Compound Name2-(11-nonylsulfanylundecyl)oxane
PubChem CID23326567
Molecular FormulaC25H50OS
Molecular Weight398.74 g/mol
Exact Mass398.36
IUPAC Name2-(11-nonylsulfanylundecyl)oxane
SMILESCCCCCCCCCSCCCCCCCCCCCC1CCCCO1
InChIInChI=1S/C25H50OS/c1-2-3-4-5-10-13-18-23-27-24-19-14-11-8-6-7-9-12-15-20-25-21-16-17-22-26-25/h25H,2-24H2,1H3
InChIKeyXBSVICYWTUKMHG-UHFFFAOYSA-N
XLogP8.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.74
LogP ≤ 58.94
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-(11-nonylsulfanylundecyl)oxane?
The IUPAC name of 2-(11-nonylsulfanylundecyl)oxane (CID 23326567) is 2-(11-nonylsulfanylundecyl)oxane.
What is the SMILES notation for 2-(11-nonylsulfanylundecyl)oxane?
The canonical SMILES for 2-(11-nonylsulfanylundecyl)oxane is CCCCCCCCCSCCCCCCCCCCCC1CCCCO1.
What is the InChIKey of 2-(11-nonylsulfanylundecyl)oxane?
The InChIKey is XBSVICYWTUKMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50OS/c1-2-3-4-5-10-13-18-23-27-24-19-14-11-8-6-7-9-12-15-20-25-21-16-17-22-26-25/h25H,2-24H2,1H3.
What are the key properties of 2-(11-nonylsulfanylundecyl)oxane?
2-(11-nonylsulfanylundecyl)oxane has a molecular weight of 398.74 g/mol, XLogP of 8.94, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11-nonylsulfanylundecyl)oxane is sourced from PubChem (CID 23326567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).