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157219-76-6 | 3-(1,3-BENZOTHIAZOL-2-YLSULFANYL)BUTAN-2-ONE
CAS No: 157219-76-6 Catalog No: AG01BIRT MDL No:MFCD12145586
Product Description
Catalog Number:
AG01BIRT
Chemical Name:
3-(1,3-BENZOTHIAZOL-2-YLSULFANYL)BUTAN-2-ONE
CAS Number:
157219-76-6
Molecular Formula:
C11H11NOS2
Molecular Weight:
237.3411
MDL Number:
MFCD12145586
IUPAC Name:
3-(1,3-benzothiazol-2-ylsulfanyl)butan-2-one
InChI:
InChI=1S/C11H11NOS2/c1-7(13)8(2)14-11-12-9-5-3-4-6-10(9)15-11/h3-6,8H,1-2H3
InChI Key:
WYRRWESSUHDUHG-UHFFFAOYSA-N
SMILES:
CC(=O)C(Sc1nc2c(s1)cccc2)C
Properties
Complexity:
247
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
237.028g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
237.335g/mol
Monoisotopic Mass:
237.028g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
83.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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