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3507-57-1 | Benzothiazole, 2-(phenylsulfinyl)-
CAS No: 3507-57-1 Catalog No: AG007G04 MDL No:
Product Description
Catalog Number:
AG007G04
Chemical Name:
Benzothiazole, 2-(phenylsulfinyl)-
CAS Number:
3507-57-1
Molecular Formula:
C13H9NOS2
Molecular Weight:
259.3467
IUPAC Name:
2-(benzenesulfinyl)-1,3-benzothiazole
InChI:
InChI=1S/C13H9NOS2/c15-17(10-6-2-1-3-7-10)13-14-11-8-4-5-9-12(11)16-13/h1-9H
InChI Key:
DTCZFUWAXPLPNA-UHFFFAOYSA-N
SMILES:
O=S(c1nc2c(s1)cccc2)c1ccccc1
Properties
Complexity:
291
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
259.013g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
259.341g/mol
Monoisotopic Mass:
259.013g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
77.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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