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

C8H15O2S+ — CID 13073419

IUPACethyl 2-(thiolan-1-ium-1-yl)acetate
SMILESCCOC(=O)C[S+]1CCCC1
InChIInChI=1S/C8H15O2S/c1-2-10-8(9)7-11-5-3-4-6-11/h2-7H2,1H3/q+1
InChIKeyNBMPFCYRTLCWQR-UHFFFAOYSA-N
MW175.27 g/mol
LogP0.96
Rot. Bonds3

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

ethyl 2-(thiolan-1-ium-1-yl)acetate (PubChem CID 13073419) has the molecular formula C8H15O2S+ and a molecular weight of 175.27 g/mol. Its IUPAC name is ethyl 2-(thiolan-1-ium-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(thiolan-1-ium-1-yl)acetate
PubChem CID13073419
Molecular FormulaC8H15O2S+
Molecular Weight175.27 g/mol
Exact Mass175.08
IUPAC Nameethyl 2-(thiolan-1-ium-1-yl)acetate
SMILESCCOC(=O)C[S+]1CCCC1
InChIInChI=1S/C8H15O2S/c1-2-10-8(9)7-11-5-3-4-6-11/h2-7H2,1H3/q+1
InChIKeyNBMPFCYRTLCWQR-UHFFFAOYSA-N
XLogP0.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 50.96
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 ethyl 2-(thiolan-1-ium-1-yl)acetate?
The IUPAC name of ethyl 2-(thiolan-1-ium-1-yl)acetate (CID 13073419) is ethyl 2-(thiolan-1-ium-1-yl)acetate.
What is the SMILES notation for ethyl 2-(thiolan-1-ium-1-yl)acetate?
The canonical SMILES for ethyl 2-(thiolan-1-ium-1-yl)acetate is CCOC(=O)C[S+]1CCCC1.
What is the InChIKey of ethyl 2-(thiolan-1-ium-1-yl)acetate?
The InChIKey is NBMPFCYRTLCWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15O2S/c1-2-10-8(9)7-11-5-3-4-6-11/h2-7H2,1H3/q+1.
What are the key properties of ethyl 2-(thiolan-1-ium-1-yl)acetate?
ethyl 2-(thiolan-1-ium-1-yl)acetate has a molecular weight of 175.27 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(thiolan-1-ium-1-yl)acetate is sourced from PubChem (CID 13073419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).