4-(4-bromophenyl)sulfanyl-3-chloroaniline

C12H9BrClNS — CID 43345337

IUPAC4-(4-bromophenyl)sulfanyl-3-chloroaniline
SMILESNc1ccc(Sc2ccc(Br)cc2)c(Cl)c1
InChIInChI=1S/C12H9BrClNS/c13-8-1-4-10(5-2-8)16-12-6-3-9(15)7-11(12)14/h1-7H,15H2
InChIKeyJEUKTUHDQHHXGK-UHFFFAOYSA-N
MW314.64 g/mol
LogP4.84
Rot. Bonds2

About 4-(4-bromophenyl)sulfanyl-3-chloroaniline

4-(4-bromophenyl)sulfanyl-3-chloroaniline (PubChem CID 43345337) has the molecular formula C12H9BrClNS and a molecular weight of 314.64 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfanyl-3-chloroaniline.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfanyl-3-chloroaniline
PubChem CID43345337
Molecular FormulaC12H9BrClNS
Molecular Weight314.64 g/mol
Exact Mass312.93
IUPAC Name4-(4-bromophenyl)sulfanyl-3-chloroaniline
SMILESNc1ccc(Sc2ccc(Br)cc2)c(Cl)c1
InChIInChI=1S/C12H9BrClNS/c13-8-1-4-10(5-2-8)16-12-6-3-9(15)7-11(12)14/h1-7H,15H2
InChIKeyJEUKTUHDQHHXGK-UHFFFAOYSA-N
XLogP4.84
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.64
LogP ≤ 54.84
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

4-(4-amino-2-chlorophenyl)sulfanylphenol
CID 91879703
3-bromo-4-(4-bromophenyl)sulfanylaniline
CID 63537051
4-bromo-2-chloro-1-(4-chlorophenyl)sulfanylbenzene
CID 91876660
methyl 4-(4-bromophenyl)sulfanyl-3-chlorobenzoate
CID 91877512
(4-amino-2-chlorophenyl) thiohypofluorite
CID 144675924
5-(4-bromophenyl)sulfanyl-2-chloropyridin-4-amine
CID 87286110
N-[[4-(4-bromophenyl)sulfanyl-3-chlorophenyl]methyl]propan-1-amine
CID 81159092
4-(4-bromophenyl)sulfanyl-3,5-difluoroaniline
CID 54902494
3-chloro-4-(4-chloro-2-methylphenyl)sulfanylaniline
CID 10221452
4-(4-chlorophenyl)sulfanyl-3-(difluoromethyl)aniline
CID 63735346
1,2-bis[(4-bromophenyl)sulfanyl]-4,5-dimethylbenzene
CID 58715679
1-[2-(4-bromophenyl)sulfanyl-5-fluorophenyl]ethanamine
CID 43345405

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfanyl-3-chloroaniline?
The IUPAC name of 4-(4-bromophenyl)sulfanyl-3-chloroaniline (CID 43345337) is 4-(4-bromophenyl)sulfanyl-3-chloroaniline.
What is the SMILES notation for 4-(4-bromophenyl)sulfanyl-3-chloroaniline?
The canonical SMILES for 4-(4-bromophenyl)sulfanyl-3-chloroaniline is Nc1ccc(Sc2ccc(Br)cc2)c(Cl)c1.
What is the InChIKey of 4-(4-bromophenyl)sulfanyl-3-chloroaniline?
The InChIKey is JEUKTUHDQHHXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClNS/c13-8-1-4-10(5-2-8)16-12-6-3-9(15)7-11(12)14/h1-7H,15H2.
What are the key properties of 4-(4-bromophenyl)sulfanyl-3-chloroaniline?
4-(4-bromophenyl)sulfanyl-3-chloroaniline has a molecular weight of 314.64 g/mol, XLogP of 4.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfanyl-3-chloroaniline is sourced from PubChem (CID 43345337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).