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95987-25-0 | 4H-1-Benzothiopyran-4-one, 2,3-dihydro-3-(1H-imidazol-1-ylmethyl)-
CAS No: 95987-25-0 Catalog No: AG005WD0 MDL No:
Product Description
Catalog Number:
AG005WD0
Chemical Name:
4H-1-Benzothiopyran-4-one, 2,3-dihydro-3-(1H-imidazol-1-ylmethyl)-
CAS Number:
95987-25-0
Molecular Formula:
C13H12N2OS
Molecular Weight:
244.3122
IUPAC Name:
3-(imidazol-1-ylmethyl)-2,3-dihydrothiochromen-4-one
InChI:
InChI=1S/C13H12N2OS/c16-13-10(7-15-6-5-14-9-15)8-17-12-4-2-1-3-11(12)13/h1-6,9-10H,7-8H2
InChI Key:
OUMPSXXAQIXQOJ-UHFFFAOYSA-N
SMILES:
O=C1C(CSc2c1cccc2)Cn1cncc1
Properties
Complexity:
297
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
244.067g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
244.312g/mol
Monoisotopic Mass:
244.067g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
60.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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