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42517-45-3 | 2(3H)-Benzothiazolone,6-isothiocyanato-(9CI)
CAS No: 42517-45-3 Catalog No: AG00CWNW MDL No:
Product Description
Catalog Number:
AG00CWNW
Chemical Name:
2(3H)-Benzothiazolone,6-isothiocyanato-(9CI)
CAS Number:
42517-45-3
IUPAC Name:
6-isothiocyanato-3H-1,3-benzothiazol-2-one
InChI:
InChI=1S/C8H4N2OS2/c11-8-10-6-2-1-5(9-4-12)3-7(6)13-8/h1-3H,(H,10,11)
InChI Key:
JPJDJLGIJZRLTH-UHFFFAOYSA-N
Properties
Complexity:
275
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
207.977g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
208.253g/mol
Monoisotopic Mass:
207.977g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
98.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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