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141426-20-2 | 1,2-Benzisothiazol-3(2H)-one, 2-heptyl-
CAS No: 141426-20-2 Catalog No: AG001GD5 MDL No:
Product Description
Catalog Number:
AG001GD5
Chemical Name:
1,2-Benzisothiazol-3(2H)-one, 2-heptyl-
CAS Number:
141426-20-2
Molecular Formula:
C14H19NOS
Molecular Weight:
249.3718
IUPAC Name:
2-heptyl-1,2-benzothiazol-3-one
InChI:
InChI=1S/C14H19NOS/c1-2-3-4-5-8-11-15-14(16)12-9-6-7-10-13(12)17-15/h6-7,9-10H,2-5,8,11H2,1H3
InChI Key:
XWBDZKLLCPVLCM-UHFFFAOYSA-N
SMILES:
CCCCCCCn1sc2c(c1=O)cccc2
Properties
Complexity:
257
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
249.119g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
249.372g/mol
Monoisotopic Mass:
249.119g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
45.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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