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42517-29-3 | Benzothiazole, 4-isothiocyanato- (9CI)
CAS No: 42517-29-3 Catalog No: AG00CPLD MDL No:
Product Description
Catalog Number:
AG00CPLD
Chemical Name:
Benzothiazole, 4-isothiocyanato- (9CI)
CAS Number:
42517-29-3
IUPAC Name:
4-isothiocyanato-1,3-benzothiazole
InChI:
InChI=1S/C8H4N2S2/c11-4-9-6-2-1-3-7-8(6)10-5-12-7/h1-3,5H
InChI Key:
YLNPTZYTNWLJBF-UHFFFAOYSA-N
Properties
Complexity:
213
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
191.982g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
192.254g/mol
Monoisotopic Mass:
191.982g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
85.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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