(2R)-3-dimethylsulfonio-2-methoxypropanoate

C6H12O3S — CID 23427956

IUPAC(2R)-3-dimethylsulfonio-2-methoxypropanoate
SMILESCO[C@@H](C[S+](C)C)C(=O)[O-]
InChIInChI=1S/C6H12O3S/c1-9-5(6(7)8)4-10(2)3/h5H,4H2,1-3H3/t5-/m0/s1
InChIKeyJORHSWKJVXZNSG-YFKPBYRVSA-N
MW164.23 g/mol
LogP-1.37
Rot. Bonds4

About (2R)-3-dimethylsulfonio-2-methoxypropanoate

(2R)-3-dimethylsulfonio-2-methoxypropanoate (PubChem CID 23427956) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is (2R)-3-dimethylsulfonio-2-methoxypropanoate.

Molecular Properties

Compound Name(2R)-3-dimethylsulfonio-2-methoxypropanoate
PubChem CID23427956
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Name(2R)-3-dimethylsulfonio-2-methoxypropanoate
SMILESCO[C@@H](C[S+](C)C)C(=O)[O-]
InChIInChI=1S/C6H12O3S/c1-9-5(6(7)8)4-10(2)3/h5H,4H2,1-3H3/t5-/m0/s1
InChIKeyJORHSWKJVXZNSG-YFKPBYRVSA-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
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
(3-Ethoxy-2,3-dioxopropyl)-dimethylsulfanium bromide
CID 176443385

Frequently Asked Questions

What is the IUPAC name of (2R)-3-dimethylsulfonio-2-methoxypropanoate?
The IUPAC name of (2R)-3-dimethylsulfonio-2-methoxypropanoate (CID 23427956) is (2R)-3-dimethylsulfonio-2-methoxypropanoate.
What is the SMILES notation for (2R)-3-dimethylsulfonio-2-methoxypropanoate?
The canonical SMILES for (2R)-3-dimethylsulfonio-2-methoxypropanoate is CO[C@@H](C[S+](C)C)C(=O)[O-].
What is the InChIKey of (2R)-3-dimethylsulfonio-2-methoxypropanoate?
The InChIKey is JORHSWKJVXZNSG-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H12O3S/c1-9-5(6(7)8)4-10(2)3/h5H,4H2,1-3H3/t5-/m0/s1.
What are the key properties of (2R)-3-dimethylsulfonio-2-methoxypropanoate?
(2R)-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 (2R)-3-dimethylsulfonio-2-methoxypropanoate is sourced from PubChem (CID 23427956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).