2-hydroxyethyl(dimethyl)sulfanium acetate

C6H14O3S — CID 20548701

IUPAC2-hydroxyethyl(dimethyl)sulfanium acetate
SMILESCC(=O)[O-].C[S+](C)CCO
InChIInChI=1S/C4H11OS.C2H4O2/c1-6(2)4-3-5;1-2(3)4/h5H,3-4H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyCUJKBSVVWCHIDE-UHFFFAOYSA-M
MW166.24 g/mol
LogP-1.39
Rot. Bonds2

About 2-hydroxyethyl(dimethyl)sulfanium acetate

2-hydroxyethyl(dimethyl)sulfanium acetate (PubChem CID 20548701) has the molecular formula C6H14O3S and a molecular weight of 166.24 g/mol. Its IUPAC name is 2-hydroxyethyl(dimethyl)sulfanium acetate.

Molecular Properties

Compound Name2-hydroxyethyl(dimethyl)sulfanium acetate
PubChem CID20548701
Molecular FormulaC6H14O3S
Molecular Weight166.24 g/mol
Exact Mass166.07
IUPAC Name2-hydroxyethyl(dimethyl)sulfanium acetate
SMILESCC(=O)[O-].C[S+](C)CCO
InChIInChI=1S/C4H11OS.C2H4O2/c1-6(2)4-3-5;1-2(3)4/h5H,3-4H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyCUJKBSVVWCHIDE-UHFFFAOYSA-M
XLogP-1.39
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.24
LogP ≤ 5-1.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

strontium;ethane-1,2-diol;diacetate
CID 159361133
bis(cobalt(2+));hexakis(lead(2+));octaacetate
CID 173373798
2-hydroxyacetate
CID 5460308
sodium;acetic acid;ethane-1,2-diol;acetate
CID 174903059
silver;ethanol;acetate
CID 162162273
2,3-dihydroxypropyl(dimethyl)sulfanium acetate
CID 130145116
sodium;dodecane-1,12-diol;acetate
CID 162312075
hydroxymethylphosphanium;acetate;phosphate
CID 163479536
2-hydroxyacetate;iron(2+)
CID 18504415
europium(2+);propanoate
CID 88778777
tris(2-hydroxyacetate);iridium(3+)
CID 158441249
dysprosium(3+);tris(2-hydroxyacetate)
CID 158146925

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl(dimethyl)sulfanium acetate?
The IUPAC name of 2-hydroxyethyl(dimethyl)sulfanium acetate (CID 20548701) is 2-hydroxyethyl(dimethyl)sulfanium acetate.
What is the SMILES notation for 2-hydroxyethyl(dimethyl)sulfanium acetate?
The canonical SMILES for 2-hydroxyethyl(dimethyl)sulfanium acetate is CC(=O)[O-].C[S+](C)CCO.
What is the InChIKey of 2-hydroxyethyl(dimethyl)sulfanium acetate?
The InChIKey is CUJKBSVVWCHIDE-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H11OS.C2H4O2/c1-6(2)4-3-5;1-2(3)4/h5H,3-4H2,1-2H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of 2-hydroxyethyl(dimethyl)sulfanium acetate?
2-hydroxyethyl(dimethyl)sulfanium acetate has a molecular weight of 166.24 g/mol, XLogP of -1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl(dimethyl)sulfanium acetate is sourced from PubChem (CID 20548701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).