2-(4-butylsulfanylbut-3-ynoxy)oxane

C13H22O2S — CID 135084908

IUPAC2-(4-butylsulfanylbut-3-ynoxy)oxane
SMILESCCCCSC#CCCOC1CCCCO1
InChIInChI=1S/C13H22O2S/c1-2-3-11-16-12-7-6-10-15-13-8-4-5-9-14-13/h13H,2-6,8-11H2,1H3
InChIKeyWWNQNJKNFKWUEV-UHFFFAOYSA-N
MW242.38 g/mol
LogP3.41
Rot. Bonds6

About 2-(4-butylsulfanylbut-3-ynoxy)oxane

2-(4-butylsulfanylbut-3-ynoxy)oxane (PubChem CID 135084908) has the molecular formula C13H22O2S and a molecular weight of 242.38 g/mol. Its IUPAC name is 2-(4-butylsulfanylbut-3-ynoxy)oxane.

Molecular Properties

Compound Name2-(4-butylsulfanylbut-3-ynoxy)oxane
PubChem CID135084908
Molecular FormulaC13H22O2S
Molecular Weight242.38 g/mol
Exact Mass242.13
IUPAC Name2-(4-butylsulfanylbut-3-ynoxy)oxane
SMILESCCCCSC#CCCOC1CCCCO1
InChIInChI=1S/C13H22O2S/c1-2-3-11-16-12-7-6-10-15-13-8-4-5-9-14-13/h13H,2-6,8-11H2,1H3
InChIKeyWWNQNJKNFKWUEV-UHFFFAOYSA-N
XLogP3.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.38
LogP ≤ 53.41
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'}

Analyze 2-(4-butylsulfanylbut-3-ynoxy)oxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylsulfanylbut-3-ynoxy)oxane?
The IUPAC name of 2-(4-butylsulfanylbut-3-ynoxy)oxane (CID 135084908) is 2-(4-butylsulfanylbut-3-ynoxy)oxane.
What is the SMILES notation for 2-(4-butylsulfanylbut-3-ynoxy)oxane?
The canonical SMILES for 2-(4-butylsulfanylbut-3-ynoxy)oxane is CCCCSC#CCCOC1CCCCO1.
What is the InChIKey of 2-(4-butylsulfanylbut-3-ynoxy)oxane?
The InChIKey is WWNQNJKNFKWUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2S/c1-2-3-11-16-12-7-6-10-15-13-8-4-5-9-14-13/h13H,2-6,8-11H2,1H3.
What are the key properties of 2-(4-butylsulfanylbut-3-ynoxy)oxane?
2-(4-butylsulfanylbut-3-ynoxy)oxane has a molecular weight of 242.38 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylsulfanylbut-3-ynoxy)oxane is sourced from PubChem (CID 135084908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).