2,3-dihydroxypropyl(dimethyl)sulfanium acetate

C7H16O4S — CID 130145116

IUPAC2,3-dihydroxypropyl(dimethyl)sulfanium acetate
SMILESCC(=O)[O-].C[S+](C)CC(O)CO
InChIInChI=1S/C5H13O2S.C2H4O2/c1-8(2)4-5(7)3-6;1-2(3)4/h5-7H,3-4H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyLJUKNBVYVHUMSX-UHFFFAOYSA-M
MW196.27 g/mol
LogP-2.03
Rot. Bonds3

About 2,3-dihydroxypropyl(dimethyl)sulfanium acetate

2,3-dihydroxypropyl(dimethyl)sulfanium acetate (PubChem CID 130145116) has the molecular formula C7H16O4S and a molecular weight of 196.27 g/mol. Its IUPAC name is 2,3-dihydroxypropyl(dimethyl)sulfanium acetate.

Molecular Properties

Compound Name2,3-dihydroxypropyl(dimethyl)sulfanium acetate
PubChem CID130145116
Molecular FormulaC7H16O4S
Molecular Weight196.27 g/mol
Exact Mass196.08
IUPAC Name2,3-dihydroxypropyl(dimethyl)sulfanium acetate
SMILESCC(=O)[O-].C[S+](C)CC(O)CO
InChIInChI=1S/C5H13O2S.C2H4O2/c1-8(2)4-5(7)3-6;1-2(3)4/h5-7H,3-4H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyLJUKNBVYVHUMSX-UHFFFAOYSA-M
XLogP-2.03
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 5-2.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

potassium;propane-1,2,3-triol;acetate
CID 23700856
propane-1,2,3-triol;propan-2-ol;acetate
CID 22641262
dipotassium;2-hydroxy-2-oxoacetate;propane-1,2,3-triol;acetate
CID 174642069
sodium;propane-1,2-diol;acetate
CID 88844727
sodium;propane-1,2-diol;acetate;trihydrate
CID 173192120
methylazanium;propane-1,2-diol;acetate
CID 160618134
2,3-dihydroxypropanoate triacetate
CID 22325987
hydroxylamine;1-hydroxypropan-2-one;propane-1,2,3-triol
CID 87631073
2-hydroxyethyl(dimethyl)sulfanium acetate
CID 20548701
butanoate;bis(propane-1,2,3-triol)
CID 19376075
acetic acid;propane-1,2,3-triol;propan-2-one
CID 158983887
copper;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;diacetate
CID 159153251

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl(dimethyl)sulfanium acetate?
The IUPAC name of 2,3-dihydroxypropyl(dimethyl)sulfanium acetate (CID 130145116) is 2,3-dihydroxypropyl(dimethyl)sulfanium acetate.
What is the SMILES notation for 2,3-dihydroxypropyl(dimethyl)sulfanium acetate?
The canonical SMILES for 2,3-dihydroxypropyl(dimethyl)sulfanium acetate is CC(=O)[O-].C[S+](C)CC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl(dimethyl)sulfanium acetate?
The InChIKey is LJUKNBVYVHUMSX-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H13O2S.C2H4O2/c1-8(2)4-5(7)3-6;1-2(3)4/h5-7H,3-4H2,1-2H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of 2,3-dihydroxypropyl(dimethyl)sulfanium acetate?
2,3-dihydroxypropyl(dimethyl)sulfanium acetate has a molecular weight of 196.27 g/mol, XLogP of -2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl(dimethyl)sulfanium acetate is sourced from PubChem (CID 130145116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).