N-[2-(4-bromophenyl)sulfanylethyl]aniline

C14H14BrNS — CID 55092644

IUPACN-[2-(4-bromophenyl)sulfanylethyl]aniline
SMILESBrc1ccc(SCCNc2ccccc2)cc1
InChIInChI=1S/C14H14BrNS/c15-12-6-8-14(9-7-12)17-11-10-16-13-4-2-1-3-5-13/h1-9,16H,10-11H2
InChIKeyKQFFONGOHUTZSH-UHFFFAOYSA-N
MW308.24 g/mol
LogP4.65
Rot. Bonds5

About N-[2-(4-bromophenyl)sulfanylethyl]aniline

N-[2-(4-bromophenyl)sulfanylethyl]aniline (PubChem CID 55092644) has the molecular formula C14H14BrNS and a molecular weight of 308.24 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)sulfanylethyl]aniline.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)sulfanylethyl]aniline
PubChem CID55092644
Molecular FormulaC14H14BrNS
Molecular Weight308.24 g/mol
Exact Mass307.00
IUPAC NameN-[2-(4-bromophenyl)sulfanylethyl]aniline
SMILESBrc1ccc(SCCNc2ccccc2)cc1
InChIInChI=1S/C14H14BrNS/c15-12-6-8-14(9-7-12)17-11-10-16-13-4-2-1-3-5-13/h1-9,16H,10-11H2
InChIKeyKQFFONGOHUTZSH-UHFFFAOYSA-N
XLogP4.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.24
LogP ≤ 54.65
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-bromo-N-[2-(4-methylphenyl)sulfanylethyl]aniline
CID 55194583
N-[2-(4-tert-butylphenyl)sulfanylethyl]aniline
CID 63515630
N-[2-(4-bromophenyl)sulfanylethyl]-2-methylaniline
CID 63517764
N-[2-(2-anilinoethyldisulfanyl)ethyl]aniline
CID 25130926
2,5-dibromo-N-(2-phenylsulfanylethyl)aniline
CID 79222849
4-fluoro-N-[2-(4-fluorophenyl)sulfanylethyl]aniline
CID 55024188
N-(2-phenylsulfanylethyl)-4-propan-2-ylaniline
CID 79211777
3-methylsulfanyl-N-(2-phenylsulfanylethyl)aniline
CID 79212652
4-bromo-N-(2-methylsulfanylethyl)aniline
CID 62579741
1-bromo-4-(3-phenylpropylsulfanyl)benzene
CID 68820454
N-(2-phenylsulfanylethyl)-4-propan-2-yloxyaniline
CID 79213159
4-chloro-N-(2-naphthalen-2-ylsulfanylethyl)aniline
CID 63515810

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)sulfanylethyl]aniline?
The IUPAC name of N-[2-(4-bromophenyl)sulfanylethyl]aniline (CID 55092644) is N-[2-(4-bromophenyl)sulfanylethyl]aniline.
What is the SMILES notation for N-[2-(4-bromophenyl)sulfanylethyl]aniline?
The canonical SMILES for N-[2-(4-bromophenyl)sulfanylethyl]aniline is Brc1ccc(SCCNc2ccccc2)cc1.
What is the InChIKey of N-[2-(4-bromophenyl)sulfanylethyl]aniline?
The InChIKey is KQFFONGOHUTZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNS/c15-12-6-8-14(9-7-12)17-11-10-16-13-4-2-1-3-5-13/h1-9,16H,10-11H2.
What are the key properties of N-[2-(4-bromophenyl)sulfanylethyl]aniline?
N-[2-(4-bromophenyl)sulfanylethyl]aniline has a molecular weight of 308.24 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)sulfanylethyl]aniline is sourced from PubChem (CID 55092644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).