3-[4-(thiolan-1-ium-1-yl)phenoxy]oxolan-2-one

C14H17O3S+ — CID 59379029

IUPAC3-[4-(thiolan-1-ium-1-yl)phenoxy]oxolan-2-one
SMILESO=C1OCCC1Oc1ccc([S+]2CCCC2)cc1
InChIInChI=1S/C14H17O3S/c15-14-13(7-8-16-14)17-11-3-5-12(6-4-11)18-9-1-2-10-18/h3-6,13H,1-2,7-10H2/q+1
InChIKeyHILZSRJOYDICAH-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.15
Rot. Bonds3

About 3-[4-(thiolan-1-ium-1-yl)phenoxy]oxolan-2-one

3-[4-(thiolan-1-ium-1-yl)phenoxy]oxolan-2-one (PubChem CID 59379029) has the molecular formula C14H17O3S+ and a molecular weight of 265.35 g/mol. Its IUPAC name is 3-[4-(thiolan-1-ium-1-yl)phenoxy]oxolan-2-one.

Molecular Properties

Compound Name3-[4-(thiolan-1-ium-1-yl)phenoxy]oxolan-2-one
PubChem CID59379029
Molecular FormulaC14H17O3S+
Molecular Weight265.35 g/mol
Exact Mass265.09
IUPAC Name3-[4-(thiolan-1-ium-1-yl)phenoxy]oxolan-2-one
SMILESO=C1OCCC1Oc1ccc([S+]2CCCC2)cc1
InChIInChI=1S/C14H17O3S/c15-14-13(7-8-16-14)17-11-3-5-12(6-4-11)18-9-1-2-10-18/h3-6,13H,1-2,7-10H2/q+1
InChIKeyHILZSRJOYDICAH-UHFFFAOYSA-N
XLogP2.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(thiolan-1-ium-1-yl)phenoxy]oxolan-2-one?
The IUPAC name of 3-[4-(thiolan-1-ium-1-yl)phenoxy]oxolan-2-one (CID 59379029) is 3-[4-(thiolan-1-ium-1-yl)phenoxy]oxolan-2-one.
What is the SMILES notation for 3-[4-(thiolan-1-ium-1-yl)phenoxy]oxolan-2-one?
The canonical SMILES for 3-[4-(thiolan-1-ium-1-yl)phenoxy]oxolan-2-one is O=C1OCCC1Oc1ccc([S+]2CCCC2)cc1.
What is the InChIKey of 3-[4-(thiolan-1-ium-1-yl)phenoxy]oxolan-2-one?
The InChIKey is HILZSRJOYDICAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17O3S/c15-14-13(7-8-16-14)17-11-3-5-12(6-4-11)18-9-1-2-10-18/h3-6,13H,1-2,7-10H2/q+1.
What are the key properties of 3-[4-(thiolan-1-ium-1-yl)phenoxy]oxolan-2-one?
3-[4-(thiolan-1-ium-1-yl)phenoxy]oxolan-2-one has a molecular weight of 265.35 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(thiolan-1-ium-1-yl)phenoxy]oxolan-2-one is sourced from PubChem (CID 59379029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).