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6947-55-3 | 3(2h)-isothiazolone, 2-octyl-, hydrochloride
CAS No: 6947-55-3 Catalog No: AG005YBY MDL No:
Product Description
Catalog Number:
AG005YBY
Chemical Name:
3(2h)-isothiazolone, 2-octyl-, hydrochloride
CAS Number:
6947-55-3
Molecular Formula:
C11H20ClNOS
Molecular Weight:
249.8006
IUPAC Name:
N-[(4-methylphenyl)carbamoyl]octadecanamide
InChI:
InChI=1S/C26H44N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(29)28-26(30)27-24-21-19-23(2)20-22-24/h19-22H,3-18H2,1-2H3,(H2,27,28,29,30)
InChI Key:
ASDCKXXXBHTDHG-UHFFFAOYSA-N
SMILES:
CCCCCCCCn1sccc1=O.Cl
NSC Number:
56968
Properties
Complexity:
431
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
416.34g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
416.65g/mol
Monoisotopic Mass:
416.34g/mol
Rotatable Bond Count:
17
Topological Polar Surface Area:
58.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
10
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