852388-70-6
2-[(2,4-DIMETHYLPHENYL)THIO]NICOTINIC ACID
Name2-[(2,4-DIMETHYLPHENYL)THIO]NICOTINIC ACID
1Identification
【Name】
2-[(2,4-DIMETHYLPHENYL)THIO]NICOTINIC ACID
【CAS】
【MDL】
MFCD06655329
【English Synonyms】
【Formula】
C14 H13 N O2 S
【MolWeight】
259.328
【Inchi】
InChI=1S/C14H13NO2S/c1-9-5-6-12(10(2)8-9)18-13-11(14(16)17)4-3-7-15-13/h3-8H,1-2H3,(H,16,17)
【InChIKey】
InChIKey=NCGXUBLFJFDNMA-UHFFFAOYSA-N
【SMILES】
Cc1ccc(c(c1)C)Sc2c(cccn2)C(=O)O
【MOL File】
2-[(2,4-DIMETHYLPHEN….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:3
XLogP3:3.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
2-[(2,4-DIMETHYLPHENYL)THIO]NICOTINIC ACID.cml