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1154642-01-9 | 3-(1,3-BENZOXAZOL-2-YLSULFANYL)BUTAN-2-ONE
CAS No: 1154642-01-9 Catalog No: AG01BIRU MDL No:MFCD12145584
Product Description
Catalog Number:
AG01BIRU
Chemical Name:
3-(1,3-BENZOXAZOL-2-YLSULFANYL)BUTAN-2-ONE
CAS Number:
1154642-01-9
Molecular Formula:
C11H11NO2S
Molecular Weight:
221.2755
MDL Number:
MFCD12145584
IUPAC Name:
3-(1,3-benzoxazol-2-ylsulfanyl)butan-2-one
InChI:
InChI=1S/C11H11NO2S/c1-7(13)8(2)15-11-12-9-5-3-4-6-10(9)14-11/h3-6,8H,1-2H3
InChI Key:
BOQPHDDEDPKYJY-UHFFFAOYSA-N
SMILES:
CC(=O)C(Sc1nc2c(o1)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:
221.051g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
221.274g/mol
Monoisotopic Mass:
221.051g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
68.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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