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854085-71-5 | 6-Benzothiazolethiol
CAS No: 854085-71-5 Catalog No: AG004KCV MDL No:MFCD16878000
Product Description
Catalog Number:
AG004KCV
Chemical Name:
6-Benzothiazolethiol
CAS Number:
854085-71-5
Molecular Formula:
C7H5NS2
Molecular Weight:
167.2513
MDL Number:
MFCD16878000
IUPAC Name:
1,3-benzothiazole-6-thiol
InChI:
InChI=1S/C7H5NS2/c9-5-1-2-6-7(3-5)10-4-8-6/h1-4,9H
InChI Key:
DUCJDCLFKLRRHZ-UHFFFAOYSA-N
SMILES:
Sc1ccc2c(c1)scn2
Properties
Complexity:
129
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
166.986g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
167.244g/mol
Monoisotopic Mass:
166.986g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
42.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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