87242-91-9
BETA-(4-METHYL-BENZYLSULFANYL)-BETA,BETA-CYCLOPENTAMETHYLENE-PROPIONIC ACID
NameBETA-(4-METHYL-BENZYLSULFANYL)-BETA,BETA-CYCLOPENTAMETHYLENE-PROPIONIC ACID
1Identification
【Name】
BETA-(4-METHYL-BENZYLSULFANYL)-BETA,BETA-CYCLOPENTAMETHYLENE-PROPIONIC ACID
【CAS】
【MDL】
MFCD00080282
【English Synonyms】
【Formula】
C16 H22 O2 S
【MolWeight】
278.414
【Inchi】
InChI=1S/C16H22O2S/c1-13-5-7-14(8-6-13)12-19-16(11-15(17)18)9-3-2-4-10-16/h5-8H,2-4,9-12H2,1H3,(H,17,18)
【InChIKey】
InChIKey=KNKPWPSQGOXVDF-UHFFFAOYSA-N
【SMILES】
Cc1ccc(cc1)CSC2(CCCCC2)CC(=O)O
【MOL File】
BETA-(4-METHYL-BENZY….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:2
XLogP3:5.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
BETA-(4-METHYL-BENZYLSULFANYL)-BETA,BETA-CYCLOPENTAMETHYLENE-PROPIONIC ACID.cml