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Home > Imidazoles > 1017046-67-1
1017046-67-1 | 3-{[(1-methyl-1H-imidazol-2-yl)sulfanyl]methyl}benzoic acid
CAS No: 1017046-67-1 Catalog No: AG01A8HJ MDL No:MFCD09941376
Product Description
Catalog Number:
AG01A8HJ
Chemical Name:
3-{[(1-methyl-1H-imidazol-2-yl)sulfanyl]methyl}benzoic acid
CAS Number:
1017046-67-1
Molecular Formula:
C12H12N2O2S
Molecular Weight:
248.3009
MDL Number:
MFCD09941376
IUPAC Name:
3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoic acid
InChI:
InChI=1S/C12H12N2O2S/c1-14-6-5-13-12(14)17-8-9-3-2-4-10(7-9)11(15)16/h2-7H,8H2,1H3,(H,15,16)
InChI Key:
VHYNJMKIKLDOAF-UHFFFAOYSA-N
SMILES:
OC(=O)c1cccc(c1)CSc1nccn1C
Properties
Complexity:
275
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
248.062g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
248.3g/mol
Monoisotopic Mass:
248.062g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
80.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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