4-bromo-2-(2-pyridin-2-ylethylsulfinyl)aniline

C13H13BrN2OS — CID 81207407

IUPAC4-bromo-2-(2-pyridin-2-ylethylsulfinyl)aniline
SMILESNc1ccc(Br)cc1S(=O)CCc1ccccn1
InChIInChI=1S/C13H13BrN2OS/c14-10-4-5-12(15)13(9-10)18(17)8-6-11-3-1-2-7-16-11/h1-5,7,9H,6,8,15H2
InChIKeyKCHRQBFXDOFVNK-UHFFFAOYSA-N
MW325.23 g/mol
LogP2.78
Rot. Bonds4

About 4-bromo-2-(2-pyridin-2-ylethylsulfinyl)aniline

4-bromo-2-(2-pyridin-2-ylethylsulfinyl)aniline (PubChem CID 81207407) has the molecular formula C13H13BrN2OS and a molecular weight of 325.23 g/mol. Its IUPAC name is 4-bromo-2-(2-pyridin-2-ylethylsulfinyl)aniline.

Molecular Properties

Compound Name4-bromo-2-(2-pyridin-2-ylethylsulfinyl)aniline
PubChem CID81207407
Molecular FormulaC13H13BrN2OS
Molecular Weight325.23 g/mol
Exact Mass323.99
IUPAC Name4-bromo-2-(2-pyridin-2-ylethylsulfinyl)aniline
SMILESNc1ccc(Br)cc1S(=O)CCc1ccccn1
InChIInChI=1S/C13H13BrN2OS/c14-10-4-5-12(15)13(9-10)18(17)8-6-11-3-1-2-7-16-11/h1-5,7,9H,6,8,15H2
InChIKeyKCHRQBFXDOFVNK-UHFFFAOYSA-N
XLogP2.78
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-(3-phenylpropylsulfinyl)aniline
CID 81206670
3-methoxy-4-(2-pyridin-2-ylethylsulfinyl)aniline
CID 81206702
4-bromo-2-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine
CID 65343240
4-bromo-2-(2-methoxyethylsulfinyl)aniline
CID 81207153
4-bromo-2-[(2-bromophenyl)methylsulfinyl]aniline
CID 81206744
2-[2-[(S)-methylsulfinyl]ethyl]pyridine
CID 97301952
4-bromo-2-[3-(dimethylamino)propylsulfinyl]aniline
CID 114526931
4-bromo-2-(4,4,4-trifluorobutylsulfinyl)aniline
CID 115519846
4-bromo-2-[(2-methylphenyl)methylsulfinyl]aniline
CID 81206592
4-bromo-2-(2-methylpropylsulfinyl)aniline
CID 81206911
4-(2-pyridin-2-ylethyl)benzene-1,2-diamine
CID 10398308
2,4-dibromo-N-(2-pyridin-2-ylethyl)aniline
CID 54952691

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-pyridin-2-ylethylsulfinyl)aniline?
The IUPAC name of 4-bromo-2-(2-pyridin-2-ylethylsulfinyl)aniline (CID 81207407) is 4-bromo-2-(2-pyridin-2-ylethylsulfinyl)aniline.
What is the SMILES notation for 4-bromo-2-(2-pyridin-2-ylethylsulfinyl)aniline?
The canonical SMILES for 4-bromo-2-(2-pyridin-2-ylethylsulfinyl)aniline is Nc1ccc(Br)cc1S(=O)CCc1ccccn1.
What is the InChIKey of 4-bromo-2-(2-pyridin-2-ylethylsulfinyl)aniline?
The InChIKey is KCHRQBFXDOFVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2OS/c14-10-4-5-12(15)13(9-10)18(17)8-6-11-3-1-2-7-16-11/h1-5,7,9H,6,8,15H2.
What are the key properties of 4-bromo-2-(2-pyridin-2-ylethylsulfinyl)aniline?
4-bromo-2-(2-pyridin-2-ylethylsulfinyl)aniline has a molecular weight of 325.23 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-pyridin-2-ylethylsulfinyl)aniline is sourced from PubChem (CID 81207407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).