4-dimethylsulfonio-2-hydroxybutanoate

C6H12O3S — CID 22598571

IUPAC4-dimethylsulfonio-2-hydroxybutanoate
SMILESC[S+](C)CCC(O)C(=O)[O-]
InChIInChI=1S/C6H12O3S/c1-10(2)4-3-5(7)6(8)9/h5,7H,3-4H2,1-2H3
InChIKeyBEBZGOSIJCIAKQ-UHFFFAOYSA-N
MW164.23 g/mol
LogP-1.63
Rot. Bonds4

About 4-dimethylsulfonio-2-hydroxybutanoate

4-dimethylsulfonio-2-hydroxybutanoate (PubChem CID 22598571) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is 4-dimethylsulfonio-2-hydroxybutanoate.

Molecular Properties

Compound Name4-dimethylsulfonio-2-hydroxybutanoate
PubChem CID22598571
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Name4-dimethylsulfonio-2-hydroxybutanoate
SMILESC[S+](C)CCC(O)C(=O)[O-]
InChIInChI=1S/C6H12O3S/c1-10(2)4-3-5(7)6(8)9/h5,7H,3-4H2,1-2H3
InChIKeyBEBZGOSIJCIAKQ-UHFFFAOYSA-N
XLogP-1.63
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 5-1.63
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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Frequently Asked Questions

What is the IUPAC name of 4-dimethylsulfonio-2-hydroxybutanoate?
The IUPAC name of 4-dimethylsulfonio-2-hydroxybutanoate (CID 22598571) is 4-dimethylsulfonio-2-hydroxybutanoate.
What is the SMILES notation for 4-dimethylsulfonio-2-hydroxybutanoate?
The canonical SMILES for 4-dimethylsulfonio-2-hydroxybutanoate is C[S+](C)CCC(O)C(=O)[O-].
What is the InChIKey of 4-dimethylsulfonio-2-hydroxybutanoate?
The InChIKey is BEBZGOSIJCIAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-10(2)4-3-5(7)6(8)9/h5,7H,3-4H2,1-2H3.
What are the key properties of 4-dimethylsulfonio-2-hydroxybutanoate?
4-dimethylsulfonio-2-hydroxybutanoate has a molecular weight of 164.23 g/mol, XLogP of -1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dimethylsulfonio-2-hydroxybutanoate is sourced from PubChem (CID 22598571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).