2-[5-(3-methylbutylsulfanyl)pentyl]oxane

C15H30OS — CID 23326674

IUPAC2-[5-(3-methylbutylsulfanyl)pentyl]oxane
SMILESCC(C)CCSCCCCCC1CCCCO1
InChIInChI=1S/C15H30OS/c1-14(2)10-13-17-12-7-3-4-8-15-9-5-6-11-16-15/h14-15H,3-13H2,1-2H3
InChIKeyHWHYDQMNCCFGEG-UHFFFAOYSA-N
MW258.47 g/mol
LogP4.90
Rot. Bonds9

About 2-[5-(3-methylbutylsulfanyl)pentyl]oxane

2-[5-(3-methylbutylsulfanyl)pentyl]oxane (PubChem CID 23326674) has the molecular formula C15H30OS and a molecular weight of 258.47 g/mol. Its IUPAC name is 2-[5-(3-methylbutylsulfanyl)pentyl]oxane.

Molecular Properties

Compound Name2-[5-(3-methylbutylsulfanyl)pentyl]oxane
PubChem CID23326674
Molecular FormulaC15H30OS
Molecular Weight258.47 g/mol
Exact Mass258.20
IUPAC Name2-[5-(3-methylbutylsulfanyl)pentyl]oxane
SMILESCC(C)CCSCCCCCC1CCCCO1
InChIInChI=1S/C15H30OS/c1-14(2)10-13-17-12-7-3-4-8-15-9-5-6-11-16-15/h14-15H,3-13H2,1-2H3
InChIKeyHWHYDQMNCCFGEG-UHFFFAOYSA-N
XLogP4.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.47
LogP ≤ 54.90
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-[5-(3-methylbutylsulfanyl)pentyl]oxane?
The IUPAC name of 2-[5-(3-methylbutylsulfanyl)pentyl]oxane (CID 23326674) is 2-[5-(3-methylbutylsulfanyl)pentyl]oxane.
What is the SMILES notation for 2-[5-(3-methylbutylsulfanyl)pentyl]oxane?
The canonical SMILES for 2-[5-(3-methylbutylsulfanyl)pentyl]oxane is CC(C)CCSCCCCCC1CCCCO1.
What is the InChIKey of 2-[5-(3-methylbutylsulfanyl)pentyl]oxane?
The InChIKey is HWHYDQMNCCFGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30OS/c1-14(2)10-13-17-12-7-3-4-8-15-9-5-6-11-16-15/h14-15H,3-13H2,1-2H3.
What are the key properties of 2-[5-(3-methylbutylsulfanyl)pentyl]oxane?
2-[5-(3-methylbutylsulfanyl)pentyl]oxane has a molecular weight of 258.47 g/mol, XLogP of 4.90, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-methylbutylsulfanyl)pentyl]oxane is sourced from PubChem (CID 23326674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).