2-(1,4-oxathian-4-ium-4-yl)acetate

C6H10O3S — CID 15687282

IUPAC2-(1,4-oxathian-4-ium-4-yl)acetate
SMILESO=C([O-])C[S+]1CCOCC1
InChIInChI=1S/C6H10O3S/c7-6(8)5-10-3-1-9-2-4-10/h1-5H2
InChIKeySCZQCQBAFVRBKC-UHFFFAOYSA-N
MW162.21 g/mol
LogP-1.62
Rot. Bonds2

About 2-(1,4-oxathian-4-ium-4-yl)acetate

2-(1,4-oxathian-4-ium-4-yl)acetate (PubChem CID 15687282) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is 2-(1,4-oxathian-4-ium-4-yl)acetate.

Molecular Properties

Compound Name2-(1,4-oxathian-4-ium-4-yl)acetate
PubChem CID15687282
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Name2-(1,4-oxathian-4-ium-4-yl)acetate
SMILESO=C([O-])C[S+]1CCOCC1
InChIInChI=1S/C6H10O3S/c7-6(8)5-10-3-1-9-2-4-10/h1-5H2
InChIKeySCZQCQBAFVRBKC-UHFFFAOYSA-N
XLogP-1.62
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 5-1.62
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 2-(1,4-oxathian-4-ium-4-yl)acetate?
The IUPAC name of 2-(1,4-oxathian-4-ium-4-yl)acetate (CID 15687282) is 2-(1,4-oxathian-4-ium-4-yl)acetate.
What is the SMILES notation for 2-(1,4-oxathian-4-ium-4-yl)acetate?
The canonical SMILES for 2-(1,4-oxathian-4-ium-4-yl)acetate is O=C([O-])C[S+]1CCOCC1.
What is the InChIKey of 2-(1,4-oxathian-4-ium-4-yl)acetate?
The InChIKey is SCZQCQBAFVRBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c7-6(8)5-10-3-1-9-2-4-10/h1-5H2.
What are the key properties of 2-(1,4-oxathian-4-ium-4-yl)acetate?
2-(1,4-oxathian-4-ium-4-yl)acetate has a molecular weight of 162.21 g/mol, XLogP of -1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-oxathian-4-ium-4-yl)acetate is sourced from PubChem (CID 15687282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).