3-Methyl-5-(methylthio)-4-isoxazolecarboxylic acid

HCID 39733373

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 858490-09-2
Standard SMILES: CSc1onc(C)c1C(=O)O
InChIKey: ZYNLUHBVHOAWLW-UHFFFAOYSA-N
Molecular formula: C6H7NO3S
Average molar mass: 173.19 g/mol
Monoisotopic mass: 173.01466426

Names & identifiers

Preferred name: 3-Methyl-5-(methylthio)-4-isoxazolecarboxylic acid
IUPAC: 3-methyl-5-methylsulfanyl-1,2-oxazole-4-carboxylic acid

Names & synonyms

3-Methyl-5-(methylthio)-4-isoxazolecarboxylic acidDTXSID801229891858490-09-23-methyl-5-(methylthio)isoxazole-4-carboxylic acid3-Methyl-5-(methylsulfanyl)-1,2-oxazole-4-carboxylic acid

Database identifiers

CAS: 858490-09-2
PubChem CID: 39733373
DTXSID: DTXSID801229891

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 88.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 164

Related reactions

0 records

New reaction record

No reaction records under the current filter.

Compound notes

Loading…