2-[8-(4-methylpentylsulfanyl)octyl]oxolane

C18H36OS — CID 23326627

IUPAC2-[8-(4-methylpentylsulfanyl)octyl]oxolane
SMILESCC(C)CCCSCCCCCCCCC1CCCO1
InChIInChI=1S/C18H36OS/c1-17(2)11-10-16-20-15-8-6-4-3-5-7-12-18-13-9-14-19-18/h17-18H,3-16H2,1-2H3
InChIKeyFOTZZOVYVZDUEZ-UHFFFAOYSA-N
MW300.55 g/mol
LogP6.07
Rot. Bonds13

About 2-[8-(4-methylpentylsulfanyl)octyl]oxolane

2-[8-(4-methylpentylsulfanyl)octyl]oxolane (PubChem CID 23326627) has the molecular formula C18H36OS and a molecular weight of 300.55 g/mol. Its IUPAC name is 2-[8-(4-methylpentylsulfanyl)octyl]oxolane.

Molecular Properties

Compound Name2-[8-(4-methylpentylsulfanyl)octyl]oxolane
PubChem CID23326627
Molecular FormulaC18H36OS
Molecular Weight300.55 g/mol
Exact Mass300.25
IUPAC Name2-[8-(4-methylpentylsulfanyl)octyl]oxolane
SMILESCC(C)CCCSCCCCCCCCC1CCCO1
InChIInChI=1S/C18H36OS/c1-17(2)11-10-16-20-15-8-6-4-3-5-7-12-18-13-9-14-19-18/h17-18H,3-16H2,1-2H3
InChIKeyFOTZZOVYVZDUEZ-UHFFFAOYSA-N
XLogP6.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.55
LogP ≤ 56.07
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-[8-(4-methylpentylsulfanyl)octyl]oxolane?
The IUPAC name of 2-[8-(4-methylpentylsulfanyl)octyl]oxolane (CID 23326627) is 2-[8-(4-methylpentylsulfanyl)octyl]oxolane.
What is the SMILES notation for 2-[8-(4-methylpentylsulfanyl)octyl]oxolane?
The canonical SMILES for 2-[8-(4-methylpentylsulfanyl)octyl]oxolane is CC(C)CCCSCCCCCCCCC1CCCO1.
What is the InChIKey of 2-[8-(4-methylpentylsulfanyl)octyl]oxolane?
The InChIKey is FOTZZOVYVZDUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36OS/c1-17(2)11-10-16-20-15-8-6-4-3-5-7-12-18-13-9-14-19-18/h17-18H,3-16H2,1-2H3.
What are the key properties of 2-[8-(4-methylpentylsulfanyl)octyl]oxolane?
2-[8-(4-methylpentylsulfanyl)octyl]oxolane has a molecular weight of 300.55 g/mol, XLogP of 6.07, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(4-methylpentylsulfanyl)octyl]oxolane is sourced from PubChem (CID 23326627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).