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

C10H17O3S2+ — CID 58780030

IUPAC2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethyl acetate
SMILESCC(=O)OCCSC(=O)C[S+]1CCCC1
InChIInChI=1S/C10H17O3S2/c1-9(11)13-4-5-14-10(12)8-15-6-2-3-7-15/h2-8H2,1H3/q+1
InChIKeyGQCPRJHZDQMKRE-UHFFFAOYSA-N
MW249.38 g/mol
LogP1.22
Rot. Bonds5

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

2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethyl acetate (PubChem CID 58780030) has the molecular formula C10H17O3S2+ and a molecular weight of 249.38 g/mol. Its IUPAC name is 2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethyl acetate.

Molecular Properties

Compound Name2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethyl acetate
PubChem CID58780030
Molecular FormulaC10H17O3S2+
Molecular Weight249.38 g/mol
Exact Mass249.06
IUPAC Name2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethyl acetate
SMILESCC(=O)OCCSC(=O)C[S+]1CCCC1
InChIInChI=1S/C10H17O3S2/c1-9(11)13-4-5-14-10(12)8-15-6-2-3-7-15/h2-8H2,1H3/q+1
InChIKeyGQCPRJHZDQMKRE-UHFFFAOYSA-N
XLogP1.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 51.22
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethyl acetate?
The IUPAC name of 2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethyl acetate (CID 58780030) is 2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethyl acetate.
What is the SMILES notation for 2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethyl acetate?
The canonical SMILES for 2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethyl acetate is CC(=O)OCCSC(=O)C[S+]1CCCC1.
What is the InChIKey of 2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethyl acetate?
The InChIKey is GQCPRJHZDQMKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17O3S2/c1-9(11)13-4-5-14-10(12)8-15-6-2-3-7-15/h2-8H2,1H3/q+1.
What are the key properties of 2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethyl acetate?
2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethyl acetate has a molecular weight of 249.38 g/mol, XLogP of 1.22, 5 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 acetate is sourced from PubChem (CID 58780030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).