(2-oxooxolan-3-yl) 2-(thiolan-1-ium-1-yl)acetate

C10H15O4S+ — CID 59379004

IUPAC(2-oxooxolan-3-yl) 2-(thiolan-1-ium-1-yl)acetate
SMILESO=C(C[S+]1CCCC1)OC1CCOC1=O
InChIInChI=1S/C10H15O4S/c11-9(7-15-5-1-2-6-15)14-8-3-4-13-10(8)12/h8H,1-7H2/q+1
InChIKeyNIAXYJHJVIDABQ-UHFFFAOYSA-N
MW231.29 g/mol
LogP0.26
Rot. Bonds3

About (2-oxooxolan-3-yl) 2-(thiolan-1-ium-1-yl)acetate

(2-oxooxolan-3-yl) 2-(thiolan-1-ium-1-yl)acetate (PubChem CID 59379004) has the molecular formula C10H15O4S+ and a molecular weight of 231.29 g/mol. Its IUPAC name is (2-oxooxolan-3-yl) 2-(thiolan-1-ium-1-yl)acetate.

Molecular Properties

Compound Name(2-oxooxolan-3-yl) 2-(thiolan-1-ium-1-yl)acetate
PubChem CID59379004
Molecular FormulaC10H15O4S+
Molecular Weight231.29 g/mol
Exact Mass231.07
IUPAC Name(2-oxooxolan-3-yl) 2-(thiolan-1-ium-1-yl)acetate
SMILESO=C(C[S+]1CCCC1)OC1CCOC1=O
InChIInChI=1S/C10H15O4S/c11-9(7-15-5-1-2-6-15)14-8-3-4-13-10(8)12/h8H,1-7H2/q+1
InChIKeyNIAXYJHJVIDABQ-UHFFFAOYSA-N
XLogP0.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-oxooxolan-3-yl) 2-(thiolan-1-ium-1-yl)acetate?
The IUPAC name of (2-oxooxolan-3-yl) 2-(thiolan-1-ium-1-yl)acetate (CID 59379004) is (2-oxooxolan-3-yl) 2-(thiolan-1-ium-1-yl)acetate.
What is the SMILES notation for (2-oxooxolan-3-yl) 2-(thiolan-1-ium-1-yl)acetate?
The canonical SMILES for (2-oxooxolan-3-yl) 2-(thiolan-1-ium-1-yl)acetate is O=C(C[S+]1CCCC1)OC1CCOC1=O.
What is the InChIKey of (2-oxooxolan-3-yl) 2-(thiolan-1-ium-1-yl)acetate?
The InChIKey is NIAXYJHJVIDABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15O4S/c11-9(7-15-5-1-2-6-15)14-8-3-4-13-10(8)12/h8H,1-7H2/q+1.
What are the key properties of (2-oxooxolan-3-yl) 2-(thiolan-1-ium-1-yl)acetate?
(2-oxooxolan-3-yl) 2-(thiolan-1-ium-1-yl)acetate has a molecular weight of 231.29 g/mol, XLogP of 0.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxooxolan-3-yl) 2-(thiolan-1-ium-1-yl)acetate is sourced from PubChem (CID 59379004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).