5-bromo-2-(2-methylphenyl)sulfanylaniline

C13H12BrNS — CID 60891613

IUPAC5-bromo-2-(2-methylphenyl)sulfanylaniline
SMILESCc1ccccc1Sc1ccc(Br)cc1N
InChIInChI=1S/C13H12BrNS/c1-9-4-2-3-5-12(9)16-13-7-6-10(14)8-11(13)15/h2-8H,15H2,1H3
InChIKeyXYYNPXUCZFICLS-UHFFFAOYSA-N
MW294.22 g/mol
LogP4.49
Rot. Bonds2

About 5-bromo-2-(2-methylphenyl)sulfanylaniline

5-bromo-2-(2-methylphenyl)sulfanylaniline (PubChem CID 60891613) has the molecular formula C13H12BrNS and a molecular weight of 294.22 g/mol. Its IUPAC name is 5-bromo-2-(2-methylphenyl)sulfanylaniline.

Molecular Properties

Compound Name5-bromo-2-(2-methylphenyl)sulfanylaniline
PubChem CID60891613
Molecular FormulaC13H12BrNS
Molecular Weight294.22 g/mol
Exact Mass292.99
IUPAC Name5-bromo-2-(2-methylphenyl)sulfanylaniline
SMILESCc1ccccc1Sc1ccc(Br)cc1N
InChIInChI=1S/C13H12BrNS/c1-9-4-2-3-5-12(9)16-13-7-6-10(14)8-11(13)15/h2-8H,15H2,1H3
InChIKeyXYYNPXUCZFICLS-UHFFFAOYSA-N
XLogP4.49
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.22
LogP ≤ 54.49
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 5-bromo-2-(2-methylphenyl)sulfanylaniline?
The IUPAC name of 5-bromo-2-(2-methylphenyl)sulfanylaniline (CID 60891613) is 5-bromo-2-(2-methylphenyl)sulfanylaniline.
What is the SMILES notation for 5-bromo-2-(2-methylphenyl)sulfanylaniline?
The canonical SMILES for 5-bromo-2-(2-methylphenyl)sulfanylaniline is Cc1ccccc1Sc1ccc(Br)cc1N.
What is the InChIKey of 5-bromo-2-(2-methylphenyl)sulfanylaniline?
The InChIKey is XYYNPXUCZFICLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNS/c1-9-4-2-3-5-12(9)16-13-7-6-10(14)8-11(13)15/h2-8H,15H2,1H3.
What are the key properties of 5-bromo-2-(2-methylphenyl)sulfanylaniline?
5-bromo-2-(2-methylphenyl)sulfanylaniline has a molecular weight of 294.22 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-methylphenyl)sulfanylaniline is sourced from PubChem (CID 60891613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).