5-CHLORO-3-ETHYL-2-METHYLBENZOTHIAZOLIUM P-TOLUENESULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7069736

Structure

InChI Key GYXTWUJZURSNCF-UHFFFAOYSA-M
Smiles O=S(=O)([O-])C1=CC=C(C=C1)C.ClC=1C=CC=2SC(=[N+](C2C1)CC)C
InChI
InChI=1/C10H11ClNS.C7H8O3S/c1-3-12-7(2)13-10-5-4-8(11)6-9(10)12;1-6-2-4-7(5-3-6)11(8,9)10/h4-6H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H11ClNS
Molecular Weight 383.04
AlogP 4.07
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 61.08
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 63149-16-6
NORMAN SUSDAT
PubChem 113090
CONTENTS