1261906-11-9
2-(4-METHYLTHIOPHENYL)ISONICOTINIC ACID
Name2-(4-METHYLTHIOPHENYL)ISONICOTINIC ACID
1Identification
【Name】
2-(4-METHYLTHIOPHENYL)ISONICOTINIC ACID
【CAS】
【MDL】
MFCD17079049
【English Synonyms】
【Formula】
C13 H11 N O2 S
【MolWeight】
245.301
【Inchi】
InChI=1S/C13H11NO2S/c1-17-11-4-2-9(3-5-11)12-8-10(13(15)16)6-7-14-12/h2-8H,1H3,(H,15,16)
【InChIKey】
InChIKey=YQHYDJWUCRULAV-UHFFFAOYSA-N
【SMILES】
CSc1ccc(cc1)c2cc(ccn2)C(=O)O
【MOL File】
2-(4-METHYLTHIOPHENY….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-(4-METHYLTHIOPHENYL)ISONICOTINIC ACID.cml