2-(5-butylsulfanylpent-4-ynoxy)oxane

C14H24O2S — CID 135085670

IUPAC2-(5-butylsulfanylpent-4-ynoxy)oxane
SMILESCCCCSC#CCCCOC1CCCCO1
InChIInChI=1S/C14H24O2S/c1-2-3-12-17-13-8-4-6-10-15-14-9-5-7-11-16-14/h14H,2-7,9-12H2,1H3
InChIKeyRJNLSTZMMMZHAO-UHFFFAOYSA-N
MW256.41 g/mol
LogP3.80
Rot. Bonds7

About 2-(5-butylsulfanylpent-4-ynoxy)oxane

2-(5-butylsulfanylpent-4-ynoxy)oxane (PubChem CID 135085670) has the molecular formula C14H24O2S and a molecular weight of 256.41 g/mol. Its IUPAC name is 2-(5-butylsulfanylpent-4-ynoxy)oxane.

Molecular Properties

Compound Name2-(5-butylsulfanylpent-4-ynoxy)oxane
PubChem CID135085670
Molecular FormulaC14H24O2S
Molecular Weight256.41 g/mol
Exact Mass256.15
IUPAC Name2-(5-butylsulfanylpent-4-ynoxy)oxane
SMILESCCCCSC#CCCCOC1CCCCO1
InChIInChI=1S/C14H24O2S/c1-2-3-12-17-13-8-4-6-10-15-14-9-5-7-11-16-14/h14H,2-7,9-12H2,1H3
InChIKeyRJNLSTZMMMZHAO-UHFFFAOYSA-N
XLogP3.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-butylsulfanylpent-4-ynoxy)oxane?
The IUPAC name of 2-(5-butylsulfanylpent-4-ynoxy)oxane (CID 135085670) is 2-(5-butylsulfanylpent-4-ynoxy)oxane.
What is the SMILES notation for 2-(5-butylsulfanylpent-4-ynoxy)oxane?
The canonical SMILES for 2-(5-butylsulfanylpent-4-ynoxy)oxane is CCCCSC#CCCCOC1CCCCO1.
What is the InChIKey of 2-(5-butylsulfanylpent-4-ynoxy)oxane?
The InChIKey is RJNLSTZMMMZHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2S/c1-2-3-12-17-13-8-4-6-10-15-14-9-5-7-11-16-14/h14H,2-7,9-12H2,1H3.
What are the key properties of 2-(5-butylsulfanylpent-4-ynoxy)oxane?
2-(5-butylsulfanylpent-4-ynoxy)oxane has a molecular weight of 256.41 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-butylsulfanylpent-4-ynoxy)oxane is sourced from PubChem (CID 135085670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).