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100371-89-9 | 2-BUTANONE, 3-METHYL-1-(3-METHYL-2(3H)-BENZOTHIAZOLYLIDENE)-
CAS No: 100371-89-9 Catalog No: AG0001SB MDL No:
Product Description
Catalog Number:
AG0001SB
Chemical Name:
2-BUTANONE, 3-METHYL-1-(3-METHYL-2(3H)-BENZOTHIAZOLYLIDENE)-
CAS Number:
100371-89-9
Molecular Formula:
C13H15NOS
Molecular Weight:
233.3293
IUPAC Name:
3-methyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butan-2-one
InChI:
InChI=1S/C13H15NOS/c1-9(2)11(15)8-13-14(3)10-6-4-5-7-12(10)16-13/h4-9H,1-3H3
InChI Key:
BTBCUXLMZAUKJX-UHFFFAOYSA-N
SMILES:
O=C(C(C)C)C=c1sc2c(n1C)cccc2
Properties
Complexity:
311
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
233.087g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
233.329g/mol
Monoisotopic Mass:
233.087g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
45.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.3
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