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Home > Imidazoles > 647850-73-5
647850-73-5 | Benzoic acid, 2-[[(4-methyl-1H-imidazol-2-yl)thio]methyl]-, methyl ester
CAS No: 647850-73-5 Catalog No: AG00H6HT MDL No:
Product Description
Catalog Number:
AG00H6HT
Chemical Name:
Benzoic acid, 2-[[(4-methyl-1H-imidazol-2-yl)thio]methyl]-, methyl ester
CAS Number:
647850-73-5
Molecular Formula:
C13H14N2O2S
Molecular Weight:
262.3275
IUPAC Name:
methyl 2-[(5-methyl-1H-imidazol-2-yl)sulfanylmethyl]benzoate
InChI:
InChI=1S/C13H14N2O2S/c1-9-7-14-13(15-9)18-8-10-5-3-4-6-11(10)12(16)17-2/h3-7H,8H2,1-2H3,(H,14,15)
InChI Key:
IULJZUPFUZDXRG-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccccc1CSc1[nH]cc(n1)C
Properties
Complexity:
288
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
262.078g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
262.327g/mol
Monoisotopic Mass:
262.078g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
80.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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