2-(3-phenylsulfanylprop-2-ynoxy)oxane

C14H16O2S — CID 10868655

IUPAC2-(3-phenylsulfanylprop-2-ynoxy)oxane
SMILESC(#CSc1ccccc1)COC1CCCCO1
InChIInChI=1S/C14H16O2S/c1-2-7-13(8-3-1)17-12-6-11-16-14-9-4-5-10-15-14/h1-3,7-8,14H,4-5,9-11H2
InChIKeyKXJGPDOIRNFVAB-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.28
Rot. Bonds3

About 2-(3-phenylsulfanylprop-2-ynoxy)oxane

2-(3-phenylsulfanylprop-2-ynoxy)oxane (PubChem CID 10868655) has the molecular formula C14H16O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-(3-phenylsulfanylprop-2-ynoxy)oxane.

Molecular Properties

Compound Name2-(3-phenylsulfanylprop-2-ynoxy)oxane
PubChem CID10868655
Molecular FormulaC14H16O2S
Molecular Weight248.35 g/mol
Exact Mass248.09
IUPAC Name2-(3-phenylsulfanylprop-2-ynoxy)oxane
SMILESC(#CSc1ccccc1)COC1CCCCO1
InChIInChI=1S/C14H16O2S/c1-2-7-13(8-3-1)17-12-6-11-16-14-9-4-5-10-15-14/h1-3,7-8,14H,4-5,9-11H2
InChIKeyKXJGPDOIRNFVAB-UHFFFAOYSA-N
XLogP3.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3,3-Diethoxypropyl)sulfanyl]benzene
CID 3746341
[(2,2-Diethoxyethyl)sulfanyl]benzene
CID 12463580
2-[(2E,6E)-3,7-dimethyl-8-phenylsulfanyl-octa-2,6-dienoxy]tetrahydropyran
CID 12116733
2-[2-(Phenylthio)prop-2-enoxy]tetrahydropyran
CID 24973546
2-((5,5-Bis(phenylthio)pentyl)oxy)tetrahydro-2H-pyran
CID 361790
2-[3-(2,4-Difluorophenyl)sulfanylpropoxy]oxane
CID 57663225
3,3-Diethoxyprop-1-ynylsulfanylbenzene
CID 11831430
8-(Oxan-2-yloxy)-5-phenylsulfanyloct-3-yn-2-one
CID 12095467
2-{[5-Methoxy-5-(phenylsulfanyl)pentyl]oxy}oxane
CID 13215970
2-(Phenylsulfanyl)-1,3-dioxane
CID 14388135
2-[(Z)-3-iodo-3-phenylsulfanylprop-2-enoxy]oxane
CID 14789931
2-[(E)-3-iodo-3-phenylsulfanylprop-2-enoxy]oxane
CID 25136199

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylsulfanylprop-2-ynoxy)oxane?
The IUPAC name of 2-(3-phenylsulfanylprop-2-ynoxy)oxane (CID 10868655) is 2-(3-phenylsulfanylprop-2-ynoxy)oxane.
What is the SMILES notation for 2-(3-phenylsulfanylprop-2-ynoxy)oxane?
The canonical SMILES for 2-(3-phenylsulfanylprop-2-ynoxy)oxane is C(#CSc1ccccc1)COC1CCCCO1.
What is the InChIKey of 2-(3-phenylsulfanylprop-2-ynoxy)oxane?
The InChIKey is KXJGPDOIRNFVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2S/c1-2-7-13(8-3-1)17-12-6-11-16-14-9-4-5-10-15-14/h1-3,7-8,14H,4-5,9-11H2.
What are the key properties of 2-(3-phenylsulfanylprop-2-ynoxy)oxane?
2-(3-phenylsulfanylprop-2-ynoxy)oxane has a molecular weight of 248.35 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylsulfanylprop-2-ynoxy)oxane is sourced from PubChem (CID 10868655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).