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88217-80-5 | 1,2-Benzisothiazole-3(2H)-thione, 2-(1-methylbutyl)-
CAS No: 88217-80-5 Catalog No: AG008BCA MDL No:
Product Description
Catalog Number:
AG008BCA
Chemical Name:
1,2-Benzisothiazole-3(2H)-thione, 2-(1-methylbutyl)-
CAS Number:
88217-80-5
Molecular Formula:
C12H15NS2
Molecular Weight:
237.3842
IUPAC Name:
2-pentan-2-yl-1,2-benzothiazole-3-thione
InChI:
InChI=1S/C12H15NS2/c1-3-6-9(2)13-12(14)10-7-4-5-8-11(10)15-13/h4-5,7-9H,3,6H2,1-2H3
InChI Key:
JRMBAUUDSSQCQO-UHFFFAOYSA-N
SMILES:
CCCC(n1sc2c(c1=S)cccc2)C
Properties
Complexity:
242
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
237.065g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
237.379g/mol
Monoisotopic Mass:
237.065g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
60.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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