methyl 2-(thiolan-1-ium-1-yl)acetate

C7H13O2S+ — CID 4778508

IUPACmethyl 2-(thiolan-1-ium-1-yl)acetate
SMILESCOC(=O)C[S+]1CCCC1
InChIInChI=1S/C7H13O2S/c1-9-7(8)6-10-4-2-3-5-10/h2-6H2,1H3/q+1
InChIKeyYFEIISVKUZIYRU-UHFFFAOYSA-N
MW161.25 g/mol
LogP0.57
Rot. Bonds2

About methyl 2-(thiolan-1-ium-1-yl)acetate

methyl 2-(thiolan-1-ium-1-yl)acetate (PubChem CID 4778508) has the molecular formula C7H13O2S+ and a molecular weight of 161.25 g/mol. Its IUPAC name is methyl 2-(thiolan-1-ium-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(thiolan-1-ium-1-yl)acetate
PubChem CID4778508
Molecular FormulaC7H13O2S+
Molecular Weight161.25 g/mol
Exact Mass161.06
IUPAC Namemethyl 2-(thiolan-1-ium-1-yl)acetate
SMILESCOC(=O)C[S+]1CCCC1
InChIInChI=1S/C7H13O2S/c1-9-7(8)6-10-4-2-3-5-10/h2-6H2,1H3/q+1
InChIKeyYFEIISVKUZIYRU-UHFFFAOYSA-N
XLogP0.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 methyl 2-(thiolan-1-ium-1-yl)acetate?
The IUPAC name of methyl 2-(thiolan-1-ium-1-yl)acetate (CID 4778508) is methyl 2-(thiolan-1-ium-1-yl)acetate.
What is the SMILES notation for methyl 2-(thiolan-1-ium-1-yl)acetate?
The canonical SMILES for methyl 2-(thiolan-1-ium-1-yl)acetate is COC(=O)C[S+]1CCCC1.
What is the InChIKey of methyl 2-(thiolan-1-ium-1-yl)acetate?
The InChIKey is YFEIISVKUZIYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13O2S/c1-9-7(8)6-10-4-2-3-5-10/h2-6H2,1H3/q+1.
What are the key properties of methyl 2-(thiolan-1-ium-1-yl)acetate?
methyl 2-(thiolan-1-ium-1-yl)acetate has a molecular weight of 161.25 g/mol, XLogP of 0.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(thiolan-1-ium-1-yl)acetate is sourced from PubChem (CID 4778508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).