2-bromo-5-(4-chlorophenyl)sulfanylaniline

C12H9BrClNS — CID 91876650

IUPAC2-bromo-5-(4-chlorophenyl)sulfanylaniline
SMILESNc1cc(Sc2ccc(Cl)cc2)ccc1Br
InChIInChI=1S/C12H9BrClNS/c13-11-6-5-10(7-12(11)15)16-9-3-1-8(14)2-4-9/h1-7H,15H2
InChIKeyNONKIZRTDQDPJT-UHFFFAOYSA-N
MW314.64 g/mol
LogP4.84
Rot. Bonds2

About 2-bromo-5-(4-chlorophenyl)sulfanylaniline

2-bromo-5-(4-chlorophenyl)sulfanylaniline (PubChem CID 91876650) has the molecular formula C12H9BrClNS and a molecular weight of 314.64 g/mol. Its IUPAC name is 2-bromo-5-(4-chlorophenyl)sulfanylaniline.

Molecular Properties

Compound Name2-bromo-5-(4-chlorophenyl)sulfanylaniline
PubChem CID91876650
Molecular FormulaC12H9BrClNS
Molecular Weight314.64 g/mol
Exact Mass312.93
IUPAC Name2-bromo-5-(4-chlorophenyl)sulfanylaniline
SMILESNc1cc(Sc2ccc(Cl)cc2)ccc1Br
InChIInChI=1S/C12H9BrClNS/c13-11-6-5-10(7-12(11)15)16-9-3-1-8(14)2-4-9/h1-7H,15H2
InChIKeyNONKIZRTDQDPJT-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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(4-chlorophenyl)sulfanylaniline?
The IUPAC name of 2-bromo-5-(4-chlorophenyl)sulfanylaniline (CID 91876650) is 2-bromo-5-(4-chlorophenyl)sulfanylaniline.
What is the SMILES notation for 2-bromo-5-(4-chlorophenyl)sulfanylaniline?
The canonical SMILES for 2-bromo-5-(4-chlorophenyl)sulfanylaniline is Nc1cc(Sc2ccc(Cl)cc2)ccc1Br.
What is the InChIKey of 2-bromo-5-(4-chlorophenyl)sulfanylaniline?
The InChIKey is NONKIZRTDQDPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClNS/c13-11-6-5-10(7-12(11)15)16-9-3-1-8(14)2-4-9/h1-7H,15H2.
What are the key properties of 2-bromo-5-(4-chlorophenyl)sulfanylaniline?
2-bromo-5-(4-chlorophenyl)sulfanylaniline 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 2-bromo-5-(4-chlorophenyl)sulfanylaniline is sourced from PubChem (CID 91876650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).