2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethyl propanoate

C11H19O3S2+ — CID 58780060

IUPAC2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethyl propanoate
SMILESCCC(=O)OCCSC(=O)C[S+]1CCCC1
InChIInChI=1S/C11H19O3S2/c1-2-10(12)14-5-6-15-11(13)9-16-7-3-4-8-16/h2-9H2,1H3/q+1
InChIKeyXQTANBVVPSOUPG-UHFFFAOYSA-N
MW263.40 g/mol
LogP1.61
Rot. Bonds6

About 2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethyl propanoate

2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethyl propanoate (PubChem CID 58780060) has the molecular formula C11H19O3S2+ and a molecular weight of 263.40 g/mol. Its IUPAC name is 2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethyl propanoate.

Molecular Properties

Compound Name2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethyl propanoate
PubChem CID58780060
Molecular FormulaC11H19O3S2+
Molecular Weight263.40 g/mol
Exact Mass263.08
IUPAC Name2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethyl propanoate
SMILESCCC(=O)OCCSC(=O)C[S+]1CCCC1
InChIInChI=1S/C11H19O3S2/c1-2-10(12)14-5-6-15-11(13)9-16-7-3-4-8-16/h2-9H2,1H3/q+1
InChIKeyXQTANBVVPSOUPG-UHFFFAOYSA-N
XLogP1.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethyl propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethyl propanoate?
The IUPAC name of 2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethyl propanoate (CID 58780060) is 2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethyl propanoate.
What is the SMILES notation for 2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethyl propanoate?
The canonical SMILES for 2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethyl propanoate is CCC(=O)OCCSC(=O)C[S+]1CCCC1.
What is the InChIKey of 2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethyl propanoate?
The InChIKey is XQTANBVVPSOUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19O3S2/c1-2-10(12)14-5-6-15-11(13)9-16-7-3-4-8-16/h2-9H2,1H3/q+1.
What are the key properties of 2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethyl propanoate?
2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethyl propanoate has a molecular weight of 263.40 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethyl propanoate is sourced from PubChem (CID 58780060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).