2-[(2-bromo-4-chlorophenyl)methylsulfanyl]-5-chloroaniline

C13H10BrCl2NS — CID 125464567

IUPAC2-[(2-bromo-4-chlorophenyl)methylsulfanyl]-5-chloroaniline
SMILESNc1cc(Cl)ccc1SCc1ccc(Cl)cc1Br
InChIInChI=1S/C13H10BrCl2NS/c14-11-5-9(15)2-1-8(11)7-18-13-4-3-10(16)6-12(13)17/h1-6H,7,17H2
InChIKeyAXDPJVWRUREISI-UHFFFAOYSA-N
MW363.11 g/mol
LogP5.63
Rot. Bonds3

About 2-[(2-bromo-4-chlorophenyl)methylsulfanyl]-5-chloroaniline

2-[(2-bromo-4-chlorophenyl)methylsulfanyl]-5-chloroaniline (PubChem CID 125464567) has the molecular formula C13H10BrCl2NS and a molecular weight of 363.11 g/mol. Its IUPAC name is 2-[(2-bromo-4-chlorophenyl)methylsulfanyl]-5-chloroaniline.

Molecular Properties

Compound Name2-[(2-bromo-4-chlorophenyl)methylsulfanyl]-5-chloroaniline
PubChem CID125464567
Molecular FormulaC13H10BrCl2NS
Molecular Weight363.11 g/mol
Exact Mass360.91
IUPAC Name2-[(2-bromo-4-chlorophenyl)methylsulfanyl]-5-chloroaniline
SMILESNc1cc(Cl)ccc1SCc1ccc(Cl)cc1Br
InChIInChI=1S/C13H10BrCl2NS/c14-11-5-9(15)2-1-8(11)7-18-13-4-3-10(16)6-12(13)17/h1-6H,7,17H2
InChIKeyAXDPJVWRUREISI-UHFFFAOYSA-N
XLogP5.63
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.11
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-bromophenyl)sulfanylmethyl]-5-chloroaniline
CID 62102418
2-[(2-aminophenyl)methylsulfanyl]-5-chloroaniline
CID 130412250
2-[2-(2-bromo-4-chlorophenyl)ethyl]-5-chloroaniline
CID 10783688
2-[(5-bromofuran-2-yl)methylsulfanyl]-5-chloroaniline
CID 43251085
2-[(4-bromo-2-nitrophenyl)methylsulfanyl]-5-chloroaniline
CID 114381678
5-chloro-2-ethylsulfanylaniline;hydrochloride
CID 17381710
2-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoic acid
CID 61319450
2-[(2-amino-4-chlorophenyl)sulfanylmethyl]-N-hydroxybenzeneamine oxide
CID 130412217
2-bromo-4-chloro-1-(ethylsulfanylmethyl)benzene
CID 117221392
5-chloro-2-[(3,4-dimethylphenyl)methylsulfanyl]aniline
CID 54977783
5-chloro-2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]aniline
CID 80664869
3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-chloroaniline
CID 79133644

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-chlorophenyl)methylsulfanyl]-5-chloroaniline?
The IUPAC name of 2-[(2-bromo-4-chlorophenyl)methylsulfanyl]-5-chloroaniline (CID 125464567) is 2-[(2-bromo-4-chlorophenyl)methylsulfanyl]-5-chloroaniline.
What is the SMILES notation for 2-[(2-bromo-4-chlorophenyl)methylsulfanyl]-5-chloroaniline?
The canonical SMILES for 2-[(2-bromo-4-chlorophenyl)methylsulfanyl]-5-chloroaniline is Nc1cc(Cl)ccc1SCc1ccc(Cl)cc1Br.
What is the InChIKey of 2-[(2-bromo-4-chlorophenyl)methylsulfanyl]-5-chloroaniline?
The InChIKey is AXDPJVWRUREISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrCl2NS/c14-11-5-9(15)2-1-8(11)7-18-13-4-3-10(16)6-12(13)17/h1-6H,7,17H2.
What are the key properties of 2-[(2-bromo-4-chlorophenyl)methylsulfanyl]-5-chloroaniline?
2-[(2-bromo-4-chlorophenyl)methylsulfanyl]-5-chloroaniline has a molecular weight of 363.11 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-chlorophenyl)methylsulfanyl]-5-chloroaniline is sourced from PubChem (CID 125464567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).