898766-73-9
2,2-DIMETHYL-4-OXO-4-(4-THIOMETHYLPHENYL)BUTYRIC ACID
Name2,2-DIMETHYL-4-OXO-4-(4-THIOMETHYLPHENYL)BUTYRIC ACID
1Identification
【Name】
2,2-DIMETHYL-4-OXO-4-(4-THIOMETHYLPHENYL)BUTYRIC ACID
【CAS】
【MDL】
MFCD01320138
【中文同义词】
【EnglishSynonyms】
【pro_formula】
C13 H16 O3 S
【pro_molWeight】
252.332
【Inchi】
InChI=1S/C13H16O3S/c1-13(2,12(15)16)8-11(14)9-4-6-10(17-3)7-5-9/h4-7H,8H2,1-3H3,(H,15,16)
【InChIKey】
InChIKey=ZQZAVGUPRASPHG-UHFFFAOYSA-N
【SMILES】
CC(C)(CC(=O)c1ccc(cc1)SC)C(=O)O
【MOL File】
2,2-DIMETHYL-4-OXO-4….mol
2ChemicalProperties
【ComputedProperties】
pro_donors:1
pro_acceptors:3
XLogP3:2.0
Bulk/Fine:F
3MaterialMSDS
4CMLFile
2,2-DIMETHYL-4-OXO-4-(4-THIOMETHYLPHENYL)BUTYRIC ACID.cml