28789-08-4
2-[3-(3-ETHYL-2(3H)-BENZOTHIAZOLYLIDENE)-2-METHYL-1-PROPENYL]-3-[3-(SULFOOXY)-BUTYL]BENZOTHIAZOLIUM HYDROXIDE INNER SALT
Name2-[3-(3-ETHYL-2(3H)-BENZOTHIAZOLYLIDENE)-2-METHYL-1-PROPENYL]-3-[3-(SULFOOXY)-BUTYL]BENZOTHIAZOLIUM HYDROXIDE INNER SALT
1Identification
【Name】
2-[3-(3-ETHYL-2(3H)-BENZOTHIAZOLYLIDENE)-2-METHYL-1-PROPENYL]-3-[3-(SULFOOXY)-BUTYL]BENZOTHIAZOLIUM HYDROXIDE INNER SALT
【CAS】
【MDL】
MFCD00143141
【English Synonyms】
【Formula】
C24 H26 N2 O3 S3
【MolWeight】
486.678
【Inchi】
InChI=1S/C24H26N2O3S3/c1-4-25-19-9-5-7-11-21(19)30-23(25)15-17(2)16-24-26(14-13-18(3)32(27,28)29)20-10-6-8-12-22(20)31-24/h5-12,15-16,18H,4,13-14H2,1-3H3
【InChIKey】
InChIKey=HHGWLRNRKVHQRS-UHFFFAOYSA-N
【SMILES】
CC[n+]1c2ccccc2sc1/C=C(\C)/C=C/3\N(c4ccccc4S3)CCC(C)S(=O)(=O)[O-]
【MOL File】
2-[3-(3-ETHYL-2(3H)-….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:0
H bond acceptor:5
XLogP3:2.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
2-[3-(3-ETHYL-2(3H)-BENZOTHIAZOLYLIDENE)-2-METHYL-1-PROPENYL]-3-[3-(SULFOOXY)-BUTYL]BENZOTHIAZOLIUM HYDROXIDE INNER SALT.cml