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

C13H23O4S2+ — CID 58780008

IUPAC2-[2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethoxy]ethyl propanoate
SMILESCCC(=O)OCCOCCSC(=O)C[S+]1CCCC1
InChIInChI=1S/C13H23O4S2/c1-2-12(14)17-6-5-16-7-8-18-13(15)11-19-9-3-4-10-19/h2-11H2,1H3/q+1
InChIKeyKSRUORQBENYKLO-UHFFFAOYSA-N
MW307.46 g/mol
LogP1.63
Rot. Bonds9

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

2-[2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethoxy]ethyl propanoate (PubChem CID 58780008) has the molecular formula C13H23O4S2+ and a molecular weight of 307.46 g/mol. Its IUPAC name is 2-[2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethoxy]ethyl propanoate.

Molecular Properties

Compound Name2-[2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethoxy]ethyl propanoate
PubChem CID58780008
Molecular FormulaC13H23O4S2+
Molecular Weight307.46 g/mol
Exact Mass307.10
IUPAC Name2-[2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethoxy]ethyl propanoate
SMILESCCC(=O)OCCOCCSC(=O)C[S+]1CCCC1
InChIInChI=1S/C13H23O4S2/c1-2-12(14)17-6-5-16-7-8-18-13(15)11-19-9-3-4-10-19/h2-11H2,1H3/q+1
InChIKeyKSRUORQBENYKLO-UHFFFAOYSA-N
XLogP1.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethoxy]ethyl propanoate?
The IUPAC name of 2-[2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethoxy]ethyl propanoate (CID 58780008) is 2-[2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethoxy]ethyl propanoate.
What is the SMILES notation for 2-[2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethoxy]ethyl propanoate?
The canonical SMILES for 2-[2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethoxy]ethyl propanoate is CCC(=O)OCCOCCSC(=O)C[S+]1CCCC1.
What is the InChIKey of 2-[2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethoxy]ethyl propanoate?
The InChIKey is KSRUORQBENYKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23O4S2/c1-2-12(14)17-6-5-16-7-8-18-13(15)11-19-9-3-4-10-19/h2-11H2,1H3/q+1.
What are the key properties of 2-[2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethoxy]ethyl propanoate?
2-[2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethoxy]ethyl propanoate has a molecular weight of 307.46 g/mol, XLogP of 1.63, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethoxy]ethyl propanoate is sourced from PubChem (CID 58780008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).