4-(2-bromophenyl)sulfanyl-3,5-dichloroaniline

C12H8BrCl2NS — CID 106891313

IUPAC4-(2-bromophenyl)sulfanyl-3,5-dichloroaniline
SMILESNc1cc(Cl)c(Sc2ccccc2Br)c(Cl)c1
InChIInChI=1S/C12H8BrCl2NS/c13-8-3-1-2-4-11(8)17-12-9(14)5-7(16)6-10(12)15/h1-6H,16H2
InChIKeyRSIYEFJGIJNYEO-UHFFFAOYSA-N
MW349.08 g/mol
LogP5.49
Rot. Bonds2

About 4-(2-bromophenyl)sulfanyl-3,5-dichloroaniline

4-(2-bromophenyl)sulfanyl-3,5-dichloroaniline (PubChem CID 106891313) has the molecular formula C12H8BrCl2NS and a molecular weight of 349.08 g/mol. Its IUPAC name is 4-(2-bromophenyl)sulfanyl-3,5-dichloroaniline.

Molecular Properties

Compound Name4-(2-bromophenyl)sulfanyl-3,5-dichloroaniline
PubChem CID106891313
Molecular FormulaC12H8BrCl2NS
Molecular Weight349.08 g/mol
Exact Mass346.89
IUPAC Name4-(2-bromophenyl)sulfanyl-3,5-dichloroaniline
SMILESNc1cc(Cl)c(Sc2ccccc2Br)c(Cl)c1
InChIInChI=1S/C12H8BrCl2NS/c13-8-3-1-2-4-11(8)17-12-9(14)5-7(16)6-10(12)15/h1-6H,16H2
InChIKeyRSIYEFJGIJNYEO-UHFFFAOYSA-N
XLogP5.49
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.08
LogP ≤ 55.49
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

3-Chloro-4-(2,4-dichlorophenyl)sulfanylaniline;hydrochloride
CID 9862795
4-(4-Aminophenyl)sulfanyl-3-chloroaniline
CID 17834549
4-[(2-Chlorophenyl)sulfanyl]aniline
CID 4365990
3-Chloro-4-(phenylsulfanyl)aniline
CID 23438083
1-(2-Bromophenyl)sulfanyl-2-chloro-4-nitrobenzene
CID 101886688
3-Chloro-4-[(2,4-dichlorophenyl)thio]benzenamine
CID 9796497
3,5-Dichloro-4-(4-chlorophenyl)sulfanylaniline
CID 22022158
2-(2-Bromophenyl)sulfanyl-5-chloroaniline
CID 43345236
2-(2-Bromophenyl)sulfanyl-5-chloro-4-fluoroaniline
CID 66076752
3,5-Dichloro-4-(2-fluorophenyl)sulfanylaniline
CID 106891285
3,5-Dichloro-4-(4-fluorophenyl)sulfanylaniline
CID 106891289
3,5-Dichloro-4-(3,4-difluorophenyl)sulfanylaniline
CID 106891312

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenyl)sulfanyl-3,5-dichloroaniline?
The IUPAC name of 4-(2-bromophenyl)sulfanyl-3,5-dichloroaniline (CID 106891313) is 4-(2-bromophenyl)sulfanyl-3,5-dichloroaniline.
What is the SMILES notation for 4-(2-bromophenyl)sulfanyl-3,5-dichloroaniline?
The canonical SMILES for 4-(2-bromophenyl)sulfanyl-3,5-dichloroaniline is Nc1cc(Cl)c(Sc2ccccc2Br)c(Cl)c1.
What is the InChIKey of 4-(2-bromophenyl)sulfanyl-3,5-dichloroaniline?
The InChIKey is RSIYEFJGIJNYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrCl2NS/c13-8-3-1-2-4-11(8)17-12-9(14)5-7(16)6-10(12)15/h1-6H,16H2.
What are the key properties of 4-(2-bromophenyl)sulfanyl-3,5-dichloroaniline?
4-(2-bromophenyl)sulfanyl-3,5-dichloroaniline has a molecular weight of 349.08 g/mol, XLogP of 5.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenyl)sulfanyl-3,5-dichloroaniline is sourced from PubChem (CID 106891313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).