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3694-57-3 | 4-Methoxybenzyl isothiocyanate
CAS No: 3694-57-3 Catalog No: AG0035V6 MDL No:MFCD00041117
Product Description
Catalog Number:
AG0035V6
Chemical Name:
4-Methoxybenzyl isothiocyanate
CAS Number:
3694-57-3
Molecular Formula:
C9H9NOS
Molecular Weight:
179.2389
MDL Number:
MFCD00041117
IUPAC Name:
1-(isothiocyanatomethyl)-4-methoxybenzene
InChI:
InChI=1S/C9H9NOS/c1-11-9-4-2-8(3-5-9)6-10-7-12/h2-5H,6H2,1H3
InChI Key:
IMFQYAJJXFXVMM-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)CN=C=S
Properties
Complexity:
169
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
179.04g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
179.237g/mol
Monoisotopic Mass:
179.04g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
53.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
Literature
| Title | Journal |
|---|---|
| Growth-inhibitory activity of natural and synthetic isothiocyanates against representative human microbial pathogens. | Journal of applied microbiology 20131001 |
| Selective depletion of mutant p53 by cancer chemopreventive isothiocyanates and their structure-activity relationships. | Journal of medicinal chemistry 20110210 |
| The activity of p-methoxybenzylisothiocyanate against Neisseria gonorrhoeae, Haemophilus ducreyi, and other microorganisms. | Bioorganic & medicinal chemistry letters 20020902 |
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