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18336-03-3 | 1,2-Benzisothiazol-3(2H)-one, 5-butyl-
CAS No: 18336-03-3 Catalog No: AG0027IW MDL No:
Product Description
Catalog Number:
AG0027IW
Chemical Name:
1,2-Benzisothiazol-3(2H)-one, 5-butyl-
CAS Number:
18336-03-3
Molecular Formula:
C11H13NOS
Molecular Weight:
207.2920
IUPAC Name:
5-butyl-1,2-benzothiazol-3-one
InChI:
InChI=1S/C11H13NOS/c1-2-3-4-8-5-6-10-9(7-8)11(13)12-14-10/h5-7H,2-4H2,1H3,(H,12,13)
InChI Key:
FCGBNKBHSOFCMV-UHFFFAOYSA-N
SMILES:
CCCCc1ccc2c(c1)c(=O)[nH]s2
Properties
Complexity:
219
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
207.072g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
207.291g/mol
Monoisotopic Mass:
207.072g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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