2-[4-[4-(oxan-2-yloxy)but-2-ynylsulfanyl]but-2-ynoxy]oxane

C18H26O4S — CID 59918023

IUPAC2-[4-[4-(oxan-2-yloxy)but-2-ynylsulfanyl]but-2-ynoxy]oxane
SMILESC(#CCSCC#CCOC1CCCCO1)COC1CCCCO1
InChIInChI=1S/C18H26O4S/c1-3-11-19-17(9-1)21-13-5-7-15-23-16-8-6-14-22-18-10-2-4-12-20-18/h17-18H,1-4,9-16H2
InChIKeyZPIXDRDXFIGTGB-UHFFFAOYSA-N
MW338.47 g/mol
LogP2.81
Rot. Bonds6

About 2-[4-[4-(oxan-2-yloxy)but-2-ynylsulfanyl]but-2-ynoxy]oxane

2-[4-[4-(oxan-2-yloxy)but-2-ynylsulfanyl]but-2-ynoxy]oxane (PubChem CID 59918023) has the molecular formula C18H26O4S and a molecular weight of 338.47 g/mol. Its IUPAC name is 2-[4-[4-(oxan-2-yloxy)but-2-ynylsulfanyl]but-2-ynoxy]oxane.

Molecular Properties

Compound Name2-[4-[4-(oxan-2-yloxy)but-2-ynylsulfanyl]but-2-ynoxy]oxane
PubChem CID59918023
Molecular FormulaC18H26O4S
Molecular Weight338.47 g/mol
Exact Mass338.16
IUPAC Name2-[4-[4-(oxan-2-yloxy)but-2-ynylsulfanyl]but-2-ynoxy]oxane
SMILESC(#CCSCC#CCOC1CCCCO1)COC1CCCCO1
InChIInChI=1S/C18H26O4S/c1-3-11-19-17(9-1)21-13-5-7-15-23-16-8-6-14-22-18-10-2-4-12-20-18/h17-18H,1-4,9-16H2
InChIKeyZPIXDRDXFIGTGB-UHFFFAOYSA-N
XLogP2.81
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[4-[4-(oxan-2-yloxy)but-2-ynylsulfanyl]but-2-ynoxy]oxane?
The IUPAC name of 2-[4-[4-(oxan-2-yloxy)but-2-ynylsulfanyl]but-2-ynoxy]oxane (CID 59918023) is 2-[4-[4-(oxan-2-yloxy)but-2-ynylsulfanyl]but-2-ynoxy]oxane.
What is the SMILES notation for 2-[4-[4-(oxan-2-yloxy)but-2-ynylsulfanyl]but-2-ynoxy]oxane?
The canonical SMILES for 2-[4-[4-(oxan-2-yloxy)but-2-ynylsulfanyl]but-2-ynoxy]oxane is C(#CCSCC#CCOC1CCCCO1)COC1CCCCO1.
What is the InChIKey of 2-[4-[4-(oxan-2-yloxy)but-2-ynylsulfanyl]but-2-ynoxy]oxane?
The InChIKey is ZPIXDRDXFIGTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4S/c1-3-11-19-17(9-1)21-13-5-7-15-23-16-8-6-14-22-18-10-2-4-12-20-18/h17-18H,1-4,9-16H2.
What are the key properties of 2-[4-[4-(oxan-2-yloxy)but-2-ynylsulfanyl]but-2-ynoxy]oxane?
2-[4-[4-(oxan-2-yloxy)but-2-ynylsulfanyl]but-2-ynoxy]oxane has a molecular weight of 338.47 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(oxan-2-yloxy)but-2-ynylsulfanyl]but-2-ynoxy]oxane is sourced from PubChem (CID 59918023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).