[2-(acetyloxymethoxy)-2-oxoethyl]-diethylsulfanium

C9H17O4S+ — CID 58780112

IUPAC[2-(acetyloxymethoxy)-2-oxoethyl]-diethylsulfanium
SMILESCC[S+](CC)CC(=O)OCOC(C)=O
InChIInChI=1S/C9H17O4S/c1-4-14(5-2)6-9(11)13-7-12-8(3)10/h4-7H2,1-3H3/q+1
InChIKeyXAEHFBWGUQXFCV-UHFFFAOYSA-N
MW221.30 g/mol
LogP0.71
Rot. Bonds6

About [2-(acetyloxymethoxy)-2-oxoethyl]-diethylsulfanium

[2-(acetyloxymethoxy)-2-oxoethyl]-diethylsulfanium (PubChem CID 58780112) has the molecular formula C9H17O4S+ and a molecular weight of 221.30 g/mol. Its IUPAC name is [2-(acetyloxymethoxy)-2-oxoethyl]-diethylsulfanium.

Molecular Properties

Compound Name[2-(acetyloxymethoxy)-2-oxoethyl]-diethylsulfanium
PubChem CID58780112
Molecular FormulaC9H17O4S+
Molecular Weight221.30 g/mol
Exact Mass221.08
IUPAC Name[2-(acetyloxymethoxy)-2-oxoethyl]-diethylsulfanium
SMILESCC[S+](CC)CC(=O)OCOC(C)=O
InChIInChI=1S/C9H17O4S/c1-4-14(5-2)6-9(11)13-7-12-8(3)10/h4-7H2,1-3H3/q+1
InChIKeyXAEHFBWGUQXFCV-UHFFFAOYSA-N
XLogP0.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethoxy)-2-oxoethyl]-diethylsulfanium?
The IUPAC name of [2-(acetyloxymethoxy)-2-oxoethyl]-diethylsulfanium (CID 58780112) is [2-(acetyloxymethoxy)-2-oxoethyl]-diethylsulfanium.
What is the SMILES notation for [2-(acetyloxymethoxy)-2-oxoethyl]-diethylsulfanium?
The canonical SMILES for [2-(acetyloxymethoxy)-2-oxoethyl]-diethylsulfanium is CC[S+](CC)CC(=O)OCOC(C)=O.
What is the InChIKey of [2-(acetyloxymethoxy)-2-oxoethyl]-diethylsulfanium?
The InChIKey is XAEHFBWGUQXFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17O4S/c1-4-14(5-2)6-9(11)13-7-12-8(3)10/h4-7H2,1-3H3/q+1.
What are the key properties of [2-(acetyloxymethoxy)-2-oxoethyl]-diethylsulfanium?
[2-(acetyloxymethoxy)-2-oxoethyl]-diethylsulfanium has a molecular weight of 221.30 g/mol, XLogP of 0.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethoxy)-2-oxoethyl]-diethylsulfanium is sourced from PubChem (CID 58780112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).