4-bromo-N-[2-(4-methylphenyl)sulfanylethyl]aniline

C15H16BrNS — CID 55194583

IUPAC4-bromo-N-[2-(4-methylphenyl)sulfanylethyl]aniline
SMILESCc1ccc(SCCNc2ccc(Br)cc2)cc1
InChIInChI=1S/C15H16BrNS/c1-12-2-8-15(9-3-12)18-11-10-17-14-6-4-13(16)5-7-14/h2-9,17H,10-11H2,1H3
InChIKeyISOUITSTNGXVPH-UHFFFAOYSA-N
MW322.27 g/mol
LogP4.96
Rot. Bonds5

About 4-bromo-N-[2-(4-methylphenyl)sulfanylethyl]aniline

4-bromo-N-[2-(4-methylphenyl)sulfanylethyl]aniline (PubChem CID 55194583) has the molecular formula C15H16BrNS and a molecular weight of 322.27 g/mol. Its IUPAC name is 4-bromo-N-[2-(4-methylphenyl)sulfanylethyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[2-(4-methylphenyl)sulfanylethyl]aniline
PubChem CID55194583
Molecular FormulaC15H16BrNS
Molecular Weight322.27 g/mol
Exact Mass321.02
IUPAC Name4-bromo-N-[2-(4-methylphenyl)sulfanylethyl]aniline
SMILESCc1ccc(SCCNc2ccc(Br)cc2)cc1
InChIInChI=1S/C15H16BrNS/c1-12-2-8-15(9-3-12)18-11-10-17-14-6-4-13(16)5-7-14/h2-9,17H,10-11H2,1H3
InChIKeyISOUITSTNGXVPH-UHFFFAOYSA-N
XLogP4.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[2-(4-methylphenyl)sulfanylethyl]aniline
CID 63517735
N-[2-(4-bromophenyl)sulfanylethyl]aniline
CID 55092644
4-fluoro-N-[2-(4-fluorophenyl)sulfanylethyl]aniline
CID 55024188
4-bromo-N-(2-methylsulfanylethyl)aniline
CID 62579741
N-[2-(4-bromophenyl)sulfanylethyl]-2-methylaniline
CID 63517764
N-(4-bromophenyl)-3-(4-methylphenyl)sulfanylpropanamide
CID 544368
4-methyl-N-(2-pyrimidin-2-ylsulfanylethyl)aniline
CID 62577972
4-bromo-N-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]aniline
CID 62581712
2-methyl-N-[2-(4-methylphenyl)sulfanylethyl]aniline
CID 55194770
N-[2-(4-tert-butylphenyl)sulfanylethyl]-4-chloroaniline
CID 63516291
N-[2-(4-tert-butylphenyl)sulfanylethyl]aniline
CID 63515630
3-(4-bromophenyl)sulfanyl-1-(4-methylphenyl)propan-1-one
CID 3664287

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(4-methylphenyl)sulfanylethyl]aniline?
The IUPAC name of 4-bromo-N-[2-(4-methylphenyl)sulfanylethyl]aniline (CID 55194583) is 4-bromo-N-[2-(4-methylphenyl)sulfanylethyl]aniline.
What is the SMILES notation for 4-bromo-N-[2-(4-methylphenyl)sulfanylethyl]aniline?
The canonical SMILES for 4-bromo-N-[2-(4-methylphenyl)sulfanylethyl]aniline is Cc1ccc(SCCNc2ccc(Br)cc2)cc1.
What is the InChIKey of 4-bromo-N-[2-(4-methylphenyl)sulfanylethyl]aniline?
The InChIKey is ISOUITSTNGXVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNS/c1-12-2-8-15(9-3-12)18-11-10-17-14-6-4-13(16)5-7-14/h2-9,17H,10-11H2,1H3.
What are the key properties of 4-bromo-N-[2-(4-methylphenyl)sulfanylethyl]aniline?
4-bromo-N-[2-(4-methylphenyl)sulfanylethyl]aniline has a molecular weight of 322.27 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(4-methylphenyl)sulfanylethyl]aniline is sourced from PubChem (CID 55194583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).