2-(4-phenylsulfanylbut-2-ynoxy)oxane

C15H18O2S — CID 19849456

IUPAC2-(4-phenylsulfanylbut-2-ynoxy)oxane
SMILESC(#CCSc1ccccc1)COC1CCCCO1
InChIInChI=1S/C15H18O2S/c1-2-8-14(9-3-1)18-13-7-6-12-17-15-10-4-5-11-16-15/h1-3,8-9,15H,4-5,10-13H2
InChIKeyNXHFHKWDNPYMFV-UHFFFAOYSA-N
MW262.37 g/mol
LogP3.33
Rot. Bonds4

About 2-(4-phenylsulfanylbut-2-ynoxy)oxane

2-(4-phenylsulfanylbut-2-ynoxy)oxane (PubChem CID 19849456) has the molecular formula C15H18O2S and a molecular weight of 262.37 g/mol. Its IUPAC name is 2-(4-phenylsulfanylbut-2-ynoxy)oxane.

Molecular Properties

Compound Name2-(4-phenylsulfanylbut-2-ynoxy)oxane
PubChem CID19849456
Molecular FormulaC15H18O2S
Molecular Weight262.37 g/mol
Exact Mass262.10
IUPAC Name2-(4-phenylsulfanylbut-2-ynoxy)oxane
SMILESC(#CCSc1ccccc1)COC1CCCCO1
InChIInChI=1S/C15H18O2S/c1-2-8-14(9-3-1)18-13-7-6-12-17-15-10-4-5-11-16-15/h1-3,8-9,15H,4-5,10-13H2
InChIKeyNXHFHKWDNPYMFV-UHFFFAOYSA-N
XLogP3.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylsulfanylbut-2-ynoxy)oxane?
The IUPAC name of 2-(4-phenylsulfanylbut-2-ynoxy)oxane (CID 19849456) is 2-(4-phenylsulfanylbut-2-ynoxy)oxane.
What is the SMILES notation for 2-(4-phenylsulfanylbut-2-ynoxy)oxane?
The canonical SMILES for 2-(4-phenylsulfanylbut-2-ynoxy)oxane is C(#CCSc1ccccc1)COC1CCCCO1.
What is the InChIKey of 2-(4-phenylsulfanylbut-2-ynoxy)oxane?
The InChIKey is NXHFHKWDNPYMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2S/c1-2-8-14(9-3-1)18-13-7-6-12-17-15-10-4-5-11-16-15/h1-3,8-9,15H,4-5,10-13H2.
What are the key properties of 2-(4-phenylsulfanylbut-2-ynoxy)oxane?
2-(4-phenylsulfanylbut-2-ynoxy)oxane has a molecular weight of 262.37 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylsulfanylbut-2-ynoxy)oxane is sourced from PubChem (CID 19849456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).