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104151-42-0 | Benzothiazolium, 2-(1-hydroxy-1-phenylethyl)-3-methyl-, iodide
CAS No: 104151-42-0 Catalog No: AG0084V8 MDL No:
Product Description
Catalog Number:
AG0084V8
Chemical Name:
Benzothiazolium, 2-(1-hydroxy-1-phenylethyl)-3-methyl-, iodide
CAS Number:
104151-42-0
Molecular Formula:
C16H16INOS
Molecular Weight:
397.2738
IUPAC Name:
1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-phenylethanol;iodide
InChI:
InChI=1S/C16H16NOS.HI/c1-16(18,12-8-4-3-5-9-12)15-17(2)13-10-6-7-11-14(13)19-15;/h3-11,18H,1-2H3;1H/q+1;/p-1
InChI Key:
JWYDFDWSYJMODJ-UHFFFAOYSA-M
SMILES:
C[n+]1c2ccccc2sc1C(c1ccccc1)(O)C.[I-]
Properties
Complexity:
318
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
397g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
397.274g/mol
Monoisotopic Mass:
397g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
52.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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