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4-Hydroxybenzyl isothiocyanate; Me ether

AlkaPlorer ID: AK070845

Synonym: 1-(Isothiocyanatomethyl)-4-methoxybenzene, 4-Methoxybenzyl isothiocyanate

IUPAC Name: 1-(isothiocyanatomethyl)-4-methoxybenzene

Structure

SMILES: COC1=CC=C(CN=C=S)C=C1

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InChI: InChI=1S/C9H9NOS/c1-11-9-4-2-8(3-5-9)6-10-7-12/h2-5H,6H2,1H3

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InChIKey: IMFQYAJJXFXVMM-UHFFFAOYSA-N

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Properties Information

Molecule Weight: 179.244

TPSA？: 21.59

MolLogP？: 2.298

Number of H-Donors: 0

Number of H-Acceptors: 3

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bacillus subtilis Bacillus subtilis MIC 32.0 ug.mL-1 10.1016/s0960-894x(02)00437-7
Candida albicans Candida albicans MIC 2.0 ug.mL-1 10.1016/s0960-894x(02)00437-7
Enterobacter sp. Enterobacter sp. MIC 8.0 ug.mL-1 10.1016/s0960-894x(02)00437-7
Escherichia coli Escherichia coli MIC 32.0 ug.mL-1 10.1016/s0960-894x(02)00437-7
[Haemophilus] ducreyi [Haemophilus] ducreyi MIC 64.0 ug.mL-1 10.1016/s0960-894x(02)00437-7
Homo sapiens Cellular tumor antigen p53 Activity nan None 10.1021/jm101199t
Homo sapiens LoVo IC50 3700.0 nM 10.1016/j.bmcl.2015.11.045
Homo sapiens Macrophage migration inhibitory factor IC50 700.0 nM 10.1016/j.ejmech.2015.02.012
Homo sapiens Macrophage migration inhibitory factor IC50 3900.0 nM 10.1016/j.ejmech.2015.02.012
Micrococcus luteus Micrococcus luteus MIC 8.0 ug.mL-1 10.1016/s0960-894x(02)00437-7
Neisseria gonorrhoeae Neisseria gonorrhoeae MIC 4.0 ug.mL-1 10.1016/s0960-894x(02)00437-7
Pseudomonas aeruginosa Pseudomonas aeruginosa MIC 16.0 ug.mL-1 10.1016/s0960-894x(02)00437-7
Staphylococcus aureus Staphylococcus aureus MIC 2.0 ug.mL-1 10.1016/s0960-894x(02)00437-7
Staphylococcus aureus Staphylococcus aureus MIC 8.0 ug.mL-1 10.1016/s0960-894x(02)00437-7
None ADMET Toxicity nan None 10.1016/s0960-894x(02)00437-7
None NON-PROTEIN TARGET IC50 3900.0 nM 10.1016/j.bmcl.2015.11.045

Metabolism Information