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2182-73-2 | 2(3H)-Benzothiazolethione,6-methoxy-(9CI)
CAS No: 2182-73-2 Catalog No: AG00C1T4 MDL No:MFCD22003314
Product Description
Catalog Number:
AG00C1T4
Chemical Name:
2(3H)-Benzothiazolethione,6-methoxy-(9CI)
CAS Number:
2182-73-2
Molecular Formula:
C8H7NOS2
Molecular Weight:
197.2773
MDL Number:
MFCD22003314
IUPAC Name:
6-methoxy-3H-1,3-benzothiazole-2-thione
InChI:
InChI=1S/C8H7NOS2/c1-10-5-2-3-6-7(4-5)12-8(11)9-6/h2-4H,1H3,(H,9,11)
InChI Key:
WBKYNVBTKLKJBG-UHFFFAOYSA-N
SMILES:
COc1ccc2c(c1)sc(=S)[nH]2
Properties
Complexity:
198
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
196.997g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
197.27g/mol
Monoisotopic Mass:
196.997g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
78.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
Literature
| Title | Journal |
|---|---|
| Predicting the efficiencies of 2-mercaptobenzothiazole collectors used as chelating agents in flotation processes: a density-functional study. | Journal of molecular modeling 20060901 |
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