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

C15H16BrNO2S — CID 81190635

IUPAC3-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-2-methylaniline
SMILESCOc1ccc(Br)c(CS(=O)c2cccc(N)c2C)c1
InChIInChI=1S/C15H16BrNO2S/c1-10-14(17)4-3-5-15(10)20(18)9-11-8-12(19-2)6-7-13(11)16/h3-8H,9,17H2,1-2H3
InChIKeyJXEYLRGIOPEAAQ-UHFFFAOYSA-N
MW354.27 g/mol
LogP3.66
Rot. Bonds4

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

3-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-2-methylaniline (PubChem CID 81190635) has the molecular formula C15H16BrNO2S and a molecular weight of 354.27 g/mol. Its IUPAC name is 3-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-2-methylaniline.

Molecular Properties

Compound Name3-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-2-methylaniline
PubChem CID81190635
Molecular FormulaC15H16BrNO2S
Molecular Weight354.27 g/mol
Exact Mass353.01
IUPAC Name3-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-2-methylaniline
SMILESCOc1ccc(Br)c(CS(=O)c2cccc(N)c2C)c1
InChIInChI=1S/C15H16BrNO2S/c1-10-14(17)4-3-5-15(10)20(18)9-11-8-12(19-2)6-7-13(11)16/h3-8H,9,17H2,1-2H3
InChIKeyJXEYLRGIOPEAAQ-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

2-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-4-methylaniline
CID 81182959
2-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-3-chloroaniline
CID 81186245
3-[(5-bromo-2-methoxyphenyl)methylsulfinyl]-2-methylaniline
CID 81191222
4-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-3-chloroaniline
CID 81181801
3-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]-2-methylaniline
CID 106273419
3-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-2-methylaniline
CID 79143942
4-methoxy-2-[(2-methylphenyl)methylsulfinyl]aniline
CID 81207791
2-[(3-amino-2-methylphenyl)sulfinylmethyl]benzamide
CID 81191234
3-ethylsulfinyl-2-methylaniline
CID 81191050
3-[(2-bromo-4-methoxyphenoxy)methyl]-2-methylaniline
CID 104706661
(2-bromo-5-methoxyphenyl)methyl 2-aminobenzoate
CID 65326650
3-[(3-chlorophenyl)methylsulfinyl]-2-methylaniline
CID 81190457

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-2-methylaniline?
The IUPAC name of 3-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-2-methylaniline (CID 81190635) is 3-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-2-methylaniline.
What is the SMILES notation for 3-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-2-methylaniline?
The canonical SMILES for 3-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-2-methylaniline is COc1ccc(Br)c(CS(=O)c2cccc(N)c2C)c1.
What is the InChIKey of 3-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-2-methylaniline?
The InChIKey is JXEYLRGIOPEAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2S/c1-10-14(17)4-3-5-15(10)20(18)9-11-8-12(19-2)6-7-13(11)16/h3-8H,9,17H2,1-2H3.
What are the key properties of 3-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-2-methylaniline?
3-[(2-bromo-5-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-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-2-methylaniline is sourced from PubChem (CID 81190635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).