(2R)-2-[ethyl(methyl)sulfonio]propanoate

C6H12O2S — CID 136664412

IUPAC(2R)-2-[ethyl(methyl)sulfonio]propanoate
SMILESCC[S+](C)C(C)C(=O)[O-]
InChIInChI=1S/C6H12O2S/c1-4-9(3)5(2)6(7)8/h5H,4H2,1-3H3
InChIKeySFVLQVHMBIGOAE-UHFFFAOYSA-N
MW148.23 g/mol
LogP-0.61
Rot. Bonds3

About (2R)-2-[ethyl(methyl)sulfonio]propanoate

(2R)-2-[ethyl(methyl)sulfonio]propanoate (PubChem CID 136664412) has the molecular formula C6H12O2S and a molecular weight of 148.23 g/mol. Its IUPAC name is (2R)-2-[ethyl(methyl)sulfonio]propanoate.

Molecular Properties

Compound Name(2R)-2-[ethyl(methyl)sulfonio]propanoate
PubChem CID136664412
Molecular FormulaC6H12O2S
Molecular Weight148.23 g/mol
Exact Mass148.06
IUPAC Name(2R)-2-[ethyl(methyl)sulfonio]propanoate
SMILESCC[S+](C)C(C)C(=O)[O-]
InChIInChI=1S/C6H12O2S/c1-4-9(3)5(2)6(7)8/h5H,4H2,1-3H3
InChIKeySFVLQVHMBIGOAE-UHFFFAOYSA-N
XLogP-0.61
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 5-0.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[ethyl(methyl)sulfonio]propanoate?
The IUPAC name of (2R)-2-[ethyl(methyl)sulfonio]propanoate (CID 136664412) is (2R)-2-[ethyl(methyl)sulfonio]propanoate.
What is the SMILES notation for (2R)-2-[ethyl(methyl)sulfonio]propanoate?
The canonical SMILES for (2R)-2-[ethyl(methyl)sulfonio]propanoate is CC[S+](C)C(C)C(=O)[O-].
What is the InChIKey of (2R)-2-[ethyl(methyl)sulfonio]propanoate?
The InChIKey is SFVLQVHMBIGOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S/c1-4-9(3)5(2)6(7)8/h5H,4H2,1-3H3.
What are the key properties of (2R)-2-[ethyl(methyl)sulfonio]propanoate?
(2R)-2-[ethyl(methyl)sulfonio]propanoate has a molecular weight of 148.23 g/mol, XLogP of -0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[ethyl(methyl)sulfonio]propanoate is sourced from PubChem (CID 136664412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).