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

C15H16BrNOS — CID 79143942

IUPAC3-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-2-methylaniline
SMILESCOc1ccc(Br)c(CSc2cccc(N)c2C)c1
InChIInChI=1S/C15H16BrNOS/c1-10-14(17)4-3-5-15(10)19-9-11-8-12(18-2)6-7-13(11)16/h3-8H,9,17H2,1-2H3
InChIKeyBISMBJLGIKCXLF-UHFFFAOYSA-N
MW338.27 g/mol
LogP4.64
Rot. Bonds4

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

3-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-2-methylaniline (PubChem CID 79143942) has the molecular formula C15H16BrNOS and a molecular weight of 338.27 g/mol. Its IUPAC name is 3-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-2-methylaniline.

Molecular Properties

Compound Name3-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-2-methylaniline
PubChem CID79143942
Molecular FormulaC15H16BrNOS
Molecular Weight338.27 g/mol
Exact Mass337.01
IUPAC Name3-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-2-methylaniline
SMILESCOc1ccc(Br)c(CSc2cccc(N)c2C)c1
InChIInChI=1S/C15H16BrNOS/c1-10-14(17)4-3-5-15(10)19-9-11-8-12(18-2)6-7-13(11)16/h3-8H,9,17H2,1-2H3
InChIKeyBISMBJLGIKCXLF-UHFFFAOYSA-N
XLogP4.64
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 54.64
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

1-bromo-2-[(2-chlorophenyl)sulfanylmethyl]-4-methoxybenzene
CID 65326046
1-bromo-4-methoxy-2-[(3-methylphenyl)sulfanylmethyl]benzene
CID 65325949
3-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-2-methylaniline
CID 81190635
3-[(2-bromo-4-methoxyphenoxy)methyl]-2-methylaniline
CID 104706661
1-bromo-2-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxybenzene
CID 65325800
2-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4,6-dimethylpyrimidine
CID 65326097
5-bromo-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline
CID 43305831
[3-[(2-bromo-5-methoxyphenyl)methylsulfanyl]phenyl]methanol
CID 66346606
2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]aniline
CID 43249092
5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 65322920
1-bromo-4-methoxy-2-(3-methylbutan-2-ylsulfanylmethyl)benzene
CID 107754262
3-[(6-methoxypyridazin-3-yl)methylsulfanyl]-2-methylaniline
CID 114268688

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-2-methylaniline?
The IUPAC name of 3-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-2-methylaniline (CID 79143942) is 3-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-2-methylaniline.
What is the SMILES notation for 3-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-2-methylaniline?
The canonical SMILES for 3-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-2-methylaniline is COc1ccc(Br)c(CSc2cccc(N)c2C)c1.
What is the InChIKey of 3-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-2-methylaniline?
The InChIKey is BISMBJLGIKCXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNOS/c1-10-14(17)4-3-5-15(10)19-9-11-8-12(18-2)6-7-13(11)16/h3-8H,9,17H2,1-2H3.
What are the key properties of 3-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-2-methylaniline?
3-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-2-methylaniline has a molecular weight of 338.27 g/mol, XLogP of 4.64, 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)methylsulfanyl]-2-methylaniline is sourced from PubChem (CID 79143942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).