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74819-75-3 | Benzothiazole,2-(1,1-dimethylethyl)-6- isothiocyanato-5-methoxy-
CAS No: 74819-75-3 Catalog No: AG0058W0 MDL No:
Product Description
Catalog Number:
AG0058W0
Chemical Name:
Benzothiazole,2-(1,1-dimethylethyl)-6- isothiocyanato-5-methoxy-
CAS Number:
74819-75-3
Molecular Formula:
C13H14N2OS2
Molecular Weight:
278.3931
IUPAC Name:
2-tert-butyl-6-isothiocyanato-5-methoxy-1,3-benzothiazole
InChI:
InChI=1S/C13H14N2OS2/c1-13(2,3)12-15-9-5-10(16-4)8(14-7-17)6-11(9)18-12/h5-6H,1-4H3
InChI Key:
RLSTWBDBLBQLRC-UHFFFAOYSA-N
SMILES:
S=C=Nc1cc2sc(nc2cc1OC)C(C)(C)C
Properties
Complexity:
349
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
278.055g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
278.388g/mol
Monoisotopic Mass:
278.055g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
94.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.5
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