3-dimethylsulfonio-2-methoxypropanoate

C6H12O3S — CID 20847636

IUPAC3-dimethylsulfonio-2-methoxypropanoate
SMILESCOC(C[S+](C)C)C(=O)[O-]
InChIInChI=1S/C6H12O3S/c1-9-5(6(7)8)4-10(2)3/h5H,4H2,1-3H3
InChIKeyJORHSWKJVXZNSG-UHFFFAOYSA-N
MW164.23 g/mol
LogP-1.37
Rot. Bonds4

About 3-dimethylsulfonio-2-methoxypropanoate

3-dimethylsulfonio-2-methoxypropanoate (PubChem CID 20847636) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is 3-dimethylsulfonio-2-methoxypropanoate.

Molecular Properties

Compound Name3-dimethylsulfonio-2-methoxypropanoate
PubChem CID20847636
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Name3-dimethylsulfonio-2-methoxypropanoate
SMILESCOC(C[S+](C)C)C(=O)[O-]
InChIInChI=1S/C6H12O3S/c1-9-5(6(7)8)4-10(2)3/h5H,4H2,1-3H3
InChIKeyJORHSWKJVXZNSG-UHFFFAOYSA-N
XLogP-1.37
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 5-1.37
H-Bond Donors ≤ 50
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

S-Methyl 2-(acetyloxy)propanethioate
CID 57509249
Methylthio 2-(propionyloxy) propionate
CID 20831779
2-Methoxy-4-(methylsulfanyl)butanoic acid
CID 71376312
2-Methoxy-3-(methylsulfanyl)propanoic acid
CID 86664688
4-Dimethylsulfonio-2-meth-oxybutyrate
CID 20847560
(s)-4-Dimethylsulfonio-2-methoxybutyrate
CID 23426754
(r)-3-Di-methylsulfonio-2-methoxypropanoate
CID 23427956
Methyl 5-methyl-1,3-oxathiolane-5-carboxylate
CID 132277240
Methyl 2-(1,3-dithiolan-2-yl)-2-methoxyacetate
CID 134936251
Ethyl 3-[bromo(dimethyl)-lambda4-sulfanyl]-2-oxopropanoate
CID 134994902
1,3-Bis(methylthio)-2-(carboxymethoxy)propane
CID 167993217
3,6-Dimethyl-1,4-oxathiane-2,5-dione
CID 171383555

Frequently Asked Questions

What is the IUPAC name of 3-dimethylsulfonio-2-methoxypropanoate?
The IUPAC name of 3-dimethylsulfonio-2-methoxypropanoate (CID 20847636) is 3-dimethylsulfonio-2-methoxypropanoate.
What is the SMILES notation for 3-dimethylsulfonio-2-methoxypropanoate?
The canonical SMILES for 3-dimethylsulfonio-2-methoxypropanoate is COC(C[S+](C)C)C(=O)[O-].
What is the InChIKey of 3-dimethylsulfonio-2-methoxypropanoate?
The InChIKey is JORHSWKJVXZNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-9-5(6(7)8)4-10(2)3/h5H,4H2,1-3H3.
What are the key properties of 3-dimethylsulfonio-2-methoxypropanoate?
3-dimethylsulfonio-2-methoxypropanoate has a molecular weight of 164.23 g/mol, XLogP of -1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dimethylsulfonio-2-methoxypropanoate is sourced from PubChem (CID 20847636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).