3-[(5-bromo-2-methoxyphenyl)methylsulfinyl]-2-methylaniline

C15H16BrNO2S — CID 81191222

IUPAC3-[(5-bromo-2-methoxyphenyl)methylsulfinyl]-2-methylaniline
SMILESCOc1ccc(Br)cc1CS(=O)c1cccc(N)c1C
InChIInChI=1S/C15H16BrNO2S/c1-10-13(17)4-3-5-15(10)20(18)9-11-8-12(16)6-7-14(11)19-2/h3-8H,9,17H2,1-2H3
InChIKeyBYJMOUYOPFODJM-UHFFFAOYSA-N
MW354.27 g/mol
LogP3.66
Rot. Bonds4

About 3-[(5-bromo-2-methoxyphenyl)methylsulfinyl]-2-methylaniline

3-[(5-bromo-2-methoxyphenyl)methylsulfinyl]-2-methylaniline (PubChem CID 81191222) has the molecular formula C15H16BrNO2S and a molecular weight of 354.27 g/mol. Its IUPAC name is 3-[(5-bromo-2-methoxyphenyl)methylsulfinyl]-2-methylaniline.

Molecular Properties

Compound Name3-[(5-bromo-2-methoxyphenyl)methylsulfinyl]-2-methylaniline
PubChem CID81191222
Molecular FormulaC15H16BrNO2S
Molecular Weight354.27 g/mol
Exact Mass353.01
IUPAC Name3-[(5-bromo-2-methoxyphenyl)methylsulfinyl]-2-methylaniline
SMILESCOc1ccc(Br)cc1CS(=O)c1cccc(N)c1C
InChIInChI=1S/C15H16BrNO2S/c1-10-13(17)4-3-5-15(10)20(18)9-11-8-12(16)6-7-14(11)19-2/h3-8H,9,17H2,1-2H3
InChIKeyBYJMOUYOPFODJM-UHFFFAOYSA-N
XLogP3.66
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-2-methylaniline
CID 81190635
2-[(2-methoxy-5-methylphenyl)methylsulfinyl]-5-methylaniline
CID 81181331
2-[(3-amino-2-methylphenyl)sulfinylmethyl]benzamide
CID 81191234
3-ethylsulfinyl-2-methylaniline
CID 81191050
3-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfinyl]aniline
CID 81185133
4-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfinyl]aniline
CID 81182817
4-[(3-amino-2-methylphenyl)sulfinylmethyl]phenol
CID 81191302
3-[(3,4-dichlorophenyl)methylsulfinyl]-2-methylaniline
CID 81190387
3-[(3-chlorophenyl)methylsulfinyl]-2-methylaniline
CID 81190457
4-bromo-2-[(2-methylphenyl)methylsulfinyl]aniline
CID 81206592
1-(3-amino-2-methylphenyl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 116604463
2-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-methoxyaniline
CID 81207464

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methoxyphenyl)methylsulfinyl]-2-methylaniline?
The IUPAC name of 3-[(5-bromo-2-methoxyphenyl)methylsulfinyl]-2-methylaniline (CID 81191222) is 3-[(5-bromo-2-methoxyphenyl)methylsulfinyl]-2-methylaniline.
What is the SMILES notation for 3-[(5-bromo-2-methoxyphenyl)methylsulfinyl]-2-methylaniline?
The canonical SMILES for 3-[(5-bromo-2-methoxyphenyl)methylsulfinyl]-2-methylaniline is COc1ccc(Br)cc1CS(=O)c1cccc(N)c1C.
What is the InChIKey of 3-[(5-bromo-2-methoxyphenyl)methylsulfinyl]-2-methylaniline?
The InChIKey is BYJMOUYOPFODJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2S/c1-10-13(17)4-3-5-15(10)20(18)9-11-8-12(16)6-7-14(11)19-2/h3-8H,9,17H2,1-2H3.
What are the key properties of 3-[(5-bromo-2-methoxyphenyl)methylsulfinyl]-2-methylaniline?
3-[(5-bromo-2-methoxyphenyl)methylsulfinyl]-2-methylaniline has a molecular weight of 354.27 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-methoxyphenyl)methylsulfinyl]-2-methylaniline is sourced from PubChem (CID 81191222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).