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

C12H9BrINS — CID 91877223

IUPAC2-bromo-5-(4-iodophenyl)sulfanylaniline
SMILESNc1cc(Sc2ccc(I)cc2)ccc1Br
InChIInChI=1S/C12H9BrINS/c13-11-6-5-10(7-12(11)15)16-9-3-1-8(14)2-4-9/h1-7H,15H2
InChIKeyYJJDSPFVVNIPFY-UHFFFAOYSA-N
MW406.09 g/mol
LogP4.79
Rot. Bonds2

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

2-bromo-5-(4-iodophenyl)sulfanylaniline (PubChem CID 91877223) has the molecular formula C12H9BrINS and a molecular weight of 406.09 g/mol. Its IUPAC name is 2-bromo-5-(4-iodophenyl)sulfanylaniline.

Molecular Properties

Compound Name2-bromo-5-(4-iodophenyl)sulfanylaniline
PubChem CID91877223
Molecular FormulaC12H9BrINS
Molecular Weight406.09 g/mol
Exact Mass404.87
IUPAC Name2-bromo-5-(4-iodophenyl)sulfanylaniline
SMILESNc1cc(Sc2ccc(I)cc2)ccc1Br
InChIInChI=1S/C12H9BrINS/c13-11-6-5-10(7-12(11)15)16-9-3-1-8(14)2-4-9/h1-7H,15H2
InChIKeyYJJDSPFVVNIPFY-UHFFFAOYSA-N
XLogP4.79
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.09
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-(4-chlorophenyl)sulfanylaniline
CID 91876650
2-amino-4-(4-iodophenyl)sulfanylphenol
CID 70534793
1,4-bis[(4-iodophenyl)sulfanyl]benzene
CID 102405852
2-fluoro-4-(4-iodophenyl)sulfanylaniline
CID 91879946
2-amino-5-(4-iodophenyl)sulfanylbenzoic acid
CID 91879941
2-amino-4-(4-iodophenyl)sulfanylbenzoic acid
CID 91877851
5-(4-chlorophenyl)sulfanyl-2-iodoaniline
CID 91876706
4-(4-aminophenyl)sulfanylbenzene-1,2-diamine
CID 10130826
1-bromo-4-(4-chlorophenyl)sulfanyl-2-iodobenzene
CID 91876647
3-amino-4-(4-iodophenyl)sulfanylphenol
CID 91879548
4-(4-iodophenyl)sulfanylphenol
CID 91879526
2-fluoro-4-(4-iodophenyl)sulfanylphenol
CID 91879538

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(4-iodophenyl)sulfanylaniline?
The IUPAC name of 2-bromo-5-(4-iodophenyl)sulfanylaniline (CID 91877223) is 2-bromo-5-(4-iodophenyl)sulfanylaniline.
What is the SMILES notation for 2-bromo-5-(4-iodophenyl)sulfanylaniline?
The canonical SMILES for 2-bromo-5-(4-iodophenyl)sulfanylaniline is Nc1cc(Sc2ccc(I)cc2)ccc1Br.
What is the InChIKey of 2-bromo-5-(4-iodophenyl)sulfanylaniline?
The InChIKey is YJJDSPFVVNIPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrINS/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-iodophenyl)sulfanylaniline?
2-bromo-5-(4-iodophenyl)sulfanylaniline has a molecular weight of 406.09 g/mol, XLogP of 4.79, 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-iodophenyl)sulfanylaniline is sourced from PubChem (CID 91877223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).