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Home > Imidazoles > 828265-67-4
828265-67-4 | 2H-1-Benzopyran-2-thione, 6-(1H-imidazol-1-ylmethyl)-
CAS No: 828265-67-4 Catalog No: AG0055UC MDL No:
Product Description
Catalog Number:
AG0055UC
Chemical Name:
2H-1-Benzopyran-2-thione, 6-(1H-imidazol-1-ylmethyl)-
CAS Number:
828265-67-4
Molecular Formula:
C13H10N2OS
Molecular Weight:
242.2963
IUPAC Name:
6-(imidazol-1-ylmethyl)chromene-2-thione
InChI:
InChI=1S/C13H10N2OS/c17-13-4-2-11-7-10(1-3-12(11)16-13)8-15-6-5-14-9-15/h1-7,9H,8H2
InChI Key:
DUPWCRFJOVHQKN-UHFFFAOYSA-N
SMILES:
S=c1ccc2c(o1)ccc(c2)Cn1cncc1
Properties
Complexity:
331
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
242.051g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
242.296g/mol
Monoisotopic Mass:
242.051g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
59.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
Literature
| Title | Journal |
|---|---|
| Design, synthesis, and 3D QSAR of novel potent and selective aromatase inhibitors. | Journal of medicinal chemistry 20041230 |
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