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22889-05-0 | 3-Pentanone, 2-(1H-benzimidazol-2-ylthio)-
CAS No: 22889-05-0 Catalog No: AG002LD5 MDL No:
Product Description
Catalog Number:
AG002LD5
Chemical Name:
3-Pentanone, 2-(1H-benzimidazol-2-ylthio)-
CAS Number:
22889-05-0
Molecular Formula:
C12H14N2OS
Molecular Weight:
234.3174
IUPAC Name:
2-(1H-benzimidazol-2-ylsulfanyl)pentan-3-one
InChI:
InChI=1S/C12H14N2OS/c1-3-11(15)8(2)16-12-13-9-6-4-5-7-10(9)14-12/h4-8H,3H2,1-2H3,(H,13,14)
InChI Key:
OAZFQRFILJUHBV-UHFFFAOYSA-N
SMILES:
CCC(=O)C(Sc1nc2c([nH]1)cccc2)C
Properties
Complexity:
259
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
234.083g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
234.317g/mol
Monoisotopic Mass:
234.083g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
71A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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