N-[2-(3-bromophenyl)sulfanylethyl]-3-chloroaniline

C14H13BrClNS — CID 63516478

IUPACN-[2-(3-bromophenyl)sulfanylethyl]-3-chloroaniline
SMILESClc1cccc(NCCSc2cccc(Br)c2)c1
InChIInChI=1S/C14H13BrClNS/c15-11-3-1-6-14(9-11)18-8-7-17-13-5-2-4-12(16)10-13/h1-6,9-10,17H,7-8H2
InChIKeyBRHMISFTHQRQBO-UHFFFAOYSA-N
MW342.69 g/mol
LogP5.31
Rot. Bonds5

About N-[2-(3-bromophenyl)sulfanylethyl]-3-chloroaniline

N-[2-(3-bromophenyl)sulfanylethyl]-3-chloroaniline (PubChem CID 63516478) has the molecular formula C14H13BrClNS and a molecular weight of 342.69 g/mol. Its IUPAC name is N-[2-(3-bromophenyl)sulfanylethyl]-3-chloroaniline.

Molecular Properties

Compound NameN-[2-(3-bromophenyl)sulfanylethyl]-3-chloroaniline
PubChem CID63516478
Molecular FormulaC14H13BrClNS
Molecular Weight342.69 g/mol
Exact Mass340.96
IUPAC NameN-[2-(3-bromophenyl)sulfanylethyl]-3-chloroaniline
SMILESClc1cccc(NCCSc2cccc(Br)c2)c1
InChIInChI=1S/C14H13BrClNS/c15-11-3-1-6-14(9-11)18-8-7-17-13-5-2-4-12(16)10-13/h1-6,9-10,17H,7-8H2
InChIKeyBRHMISFTHQRQBO-UHFFFAOYSA-N
XLogP5.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.69
LogP ≤ 55.31
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

3-bromo-N-[2-(3-chlorophenyl)sulfanylethyl]aniline
CID 63517274
N-[2-(3-chlorophenyl)sulfanylethyl]-4-fluoroaniline
CID 63517607
N,N'-bis(3-chlorophenyl)ethane-1,2-diamine
CID 14274750
3-chloro-N-(2-methylsulfanylethyl)aniline
CID 62581736
3-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]aniline
CID 62581906
N-[2-(3-chlorophenyl)sulfanylethyl]-2-methylpropan-2-amine
CID 62647206
N-[2-(5-bromo-2-fluorophenoxy)ethyl]-3-chloroaniline
CID 114676990
1-(3-bromophenyl)sulfanyl-3-(3-chlorophenyl)sulfanylpropan-2-ol
CID 66160238
N-[2-(3-chlorophenyl)sulfanylethyl]formamide
CID 91574653
3-chloro-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]aniline
CID 114791927
N'-(3-chlorophenyl)ethane-1,2-diamine
CID 11008376
N-[2-(4-bromophenyl)sulfanylethyl]aniline
CID 55092644

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenyl)sulfanylethyl]-3-chloroaniline?
The IUPAC name of N-[2-(3-bromophenyl)sulfanylethyl]-3-chloroaniline (CID 63516478) is N-[2-(3-bromophenyl)sulfanylethyl]-3-chloroaniline.
What is the SMILES notation for N-[2-(3-bromophenyl)sulfanylethyl]-3-chloroaniline?
The canonical SMILES for N-[2-(3-bromophenyl)sulfanylethyl]-3-chloroaniline is Clc1cccc(NCCSc2cccc(Br)c2)c1.
What is the InChIKey of N-[2-(3-bromophenyl)sulfanylethyl]-3-chloroaniline?
The InChIKey is BRHMISFTHQRQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNS/c15-11-3-1-6-14(9-11)18-8-7-17-13-5-2-4-12(16)10-13/h1-6,9-10,17H,7-8H2.
What are the key properties of N-[2-(3-bromophenyl)sulfanylethyl]-3-chloroaniline?
N-[2-(3-bromophenyl)sulfanylethyl]-3-chloroaniline has a molecular weight of 342.69 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenyl)sulfanylethyl]-3-chloroaniline is sourced from PubChem (CID 63516478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).