3-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-5-(bromomethoxy)-N-hydroxybenzeneamine oxide

C21H17Br2NO3S — CID 10142878

IUPAC3-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-5-(bromomethoxy)-N-hydroxybenzeneamine oxide
SMILESCc1sc2c(Br)c3ccccc3c(-c3cc(OCBr)cc([NH+]([O-])O)c3)c2c1C
InChIInChI=1S/C21H17Br2NO3S/c1-11-12(2)28-21-18(11)19(16-5-3-4-6-17(16)20(21)23)13-7-14(24(25)26)9-15(8-13)27-10-22/h3-9,24-25H,10H2,1-2H3
InChIKeyJUSGTKNCBLNADE-UHFFFAOYSA-N
MW523.25 g/mol
LogP6.24
Rot. Bonds4

About 3-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-5-(bromomethoxy)-N-hydroxybenzeneamine oxide

3-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-5-(bromomethoxy)-N-hydroxybenzeneamine oxide (PubChem CID 10142878) has the molecular formula C21H17Br2NO3S and a molecular weight of 523.25 g/mol. Its IUPAC name is 3-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-5-(bromomethoxy)-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name3-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-5-(bromomethoxy)-N-hydroxybenzeneamine oxide
PubChem CID10142878
Molecular FormulaC21H17Br2NO3S
Molecular Weight523.25 g/mol
Exact Mass520.93
IUPAC Name3-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-5-(bromomethoxy)-N-hydroxybenzeneamine oxide
SMILESCc1sc2c(Br)c3ccccc3c(-c3cc(OCBr)cc([NH+]([O-])O)c3)c2c1C
InChIInChI=1S/C21H17Br2NO3S/c1-11-12(2)28-21-18(11)19(16-5-3-4-6-17(16)20(21)23)13-7-14(24(25)26)9-15(8-13)27-10-22/h3-9,24-25H,10H2,1-2H3
InChIKeyJUSGTKNCBLNADE-UHFFFAOYSA-N
XLogP6.24
TPSA56.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.25
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]propanoic acid
CID 10142887
4-[9-bromo-2-[2-(diethylamino)ethyl]-3-methylbenzo[f][1]benzothiol-4-yl]-2,6-dimethylphenol
CID 142647897
2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-propylphenoxy]-3-phenylpropanoic acid
CID 22665457
2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]sulfonylbenzoic acid
CID 23296009
2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]propanoic acid
CID 18687798
methyl (2R)-2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]-3-phenylpropanoate
CID 54345881
2-[2,6-dibromo-4-[9-bromo-2-(diethylaminomethyl)-3-methylbenzo[f][1]benzothiol-4-yl]phenoxy]-3-phenylpropanoic acid
CID 57197188
(2R)-2-[2,6-dibromo-4-(2,3-dimethyl-9-phenylsulfanylbenzo[f][1]benzothiol-4-yl)phenoxy]-4-phenylbutanoic acid
CID 10305790
methyl 2-[9-bromo-4-(4-methoxy-3,5-dimethylphenyl)-3-methylbenzo[f][1]benzothiol-2-yl]-2-(2,3-dimethylnaphthalen-1-yl)acetate
CID 57172392
5-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]-1,3-thiazole
CID 141017165
9-bromo-10-(4-methylphenyl)phenanthrene
CID 155481150
2-(4-bromo-3,5-dimethylphenoxy)-1-(5-chlorothiophen-2-yl)ethanone
CID 107725167

Frequently Asked Questions

What is the IUPAC name of 3-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-5-(bromomethoxy)-N-hydroxybenzeneamine oxide?
The IUPAC name of 3-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-5-(bromomethoxy)-N-hydroxybenzeneamine oxide (CID 10142878) is 3-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-5-(bromomethoxy)-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 3-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-5-(bromomethoxy)-N-hydroxybenzeneamine oxide?
The canonical SMILES for 3-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-5-(bromomethoxy)-N-hydroxybenzeneamine oxide is Cc1sc2c(Br)c3ccccc3c(-c3cc(OCBr)cc([NH+]([O-])O)c3)c2c1C.
What is the InChIKey of 3-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-5-(bromomethoxy)-N-hydroxybenzeneamine oxide?
The InChIKey is JUSGTKNCBLNADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Br2NO3S/c1-11-12(2)28-21-18(11)19(16-5-3-4-6-17(16)20(21)23)13-7-14(24(25)26)9-15(8-13)27-10-22/h3-9,24-25H,10H2,1-2H3.
What are the key properties of 3-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-5-(bromomethoxy)-N-hydroxybenzeneamine oxide?
3-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-5-(bromomethoxy)-N-hydroxybenzeneamine oxide has a molecular weight of 523.25 g/mol, XLogP of 6.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-5-(bromomethoxy)-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 10142878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).