3-bromo-4-(4-bromophenyl)sulfanylaniline

C12H9Br2NS — CID 63537051

IUPAC3-bromo-4-(4-bromophenyl)sulfanylaniline
SMILESNc1ccc(Sc2ccc(Br)cc2)c(Br)c1
InChIInChI=1S/C12H9Br2NS/c13-8-1-4-10(5-2-8)16-12-6-3-9(15)7-11(12)14/h1-7H,15H2
InChIKeyKRWLILKXULYSES-UHFFFAOYSA-N
MW359.09 g/mol
LogP4.95
Rot. Bonds2

About 3-bromo-4-(4-bromophenyl)sulfanylaniline

3-bromo-4-(4-bromophenyl)sulfanylaniline (PubChem CID 63537051) has the molecular formula C12H9Br2NS and a molecular weight of 359.09 g/mol. Its IUPAC name is 3-bromo-4-(4-bromophenyl)sulfanylaniline.

Molecular Properties

Compound Name3-bromo-4-(4-bromophenyl)sulfanylaniline
PubChem CID63537051
Molecular FormulaC12H9Br2NS
Molecular Weight359.09 g/mol
Exact Mass356.88
IUPAC Name3-bromo-4-(4-bromophenyl)sulfanylaniline
SMILESNc1ccc(Sc2ccc(Br)cc2)c(Br)c1
InChIInChI=1S/C12H9Br2NS/c13-8-1-4-10(5-2-8)16-12-6-3-9(15)7-11(12)14/h1-7H,15H2
InChIKeyKRWLILKXULYSES-UHFFFAOYSA-N
XLogP4.95
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.09
LogP ≤ 54.95
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 3-bromo-4-(4-bromophenyl)sulfanylaniline?
The IUPAC name of 3-bromo-4-(4-bromophenyl)sulfanylaniline (CID 63537051) is 3-bromo-4-(4-bromophenyl)sulfanylaniline.
What is the SMILES notation for 3-bromo-4-(4-bromophenyl)sulfanylaniline?
The canonical SMILES for 3-bromo-4-(4-bromophenyl)sulfanylaniline is Nc1ccc(Sc2ccc(Br)cc2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(4-bromophenyl)sulfanylaniline?
The InChIKey is KRWLILKXULYSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2NS/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 3-bromo-4-(4-bromophenyl)sulfanylaniline?
3-bromo-4-(4-bromophenyl)sulfanylaniline has a molecular weight of 359.09 g/mol, XLogP of 4.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4-bromophenyl)sulfanylaniline is sourced from PubChem (CID 63537051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).