5-bromo-2-(pyridin-3-ylmethylsulfinyl)aniline

C12H11BrN2OS — CID 81184377

IUPAC5-bromo-2-(pyridin-3-ylmethylsulfinyl)aniline
SMILESNc1cc(Br)ccc1S(=O)Cc1cccnc1
InChIInChI=1S/C12H11BrN2OS/c13-10-3-4-12(11(14)6-10)17(16)8-9-2-1-5-15-7-9/h1-7H,8,14H2
InChIKeyKZIATAOSKDWWBG-UHFFFAOYSA-N
MW311.20 g/mol
LogP2.73
Rot. Bonds3

About 5-bromo-2-(pyridin-3-ylmethylsulfinyl)aniline

5-bromo-2-(pyridin-3-ylmethylsulfinyl)aniline (PubChem CID 81184377) has the molecular formula C12H11BrN2OS and a molecular weight of 311.20 g/mol. Its IUPAC name is 5-bromo-2-(pyridin-3-ylmethylsulfinyl)aniline.

Molecular Properties

Compound Name5-bromo-2-(pyridin-3-ylmethylsulfinyl)aniline
PubChem CID81184377
Molecular FormulaC12H11BrN2OS
Molecular Weight311.20 g/mol
Exact Mass309.98
IUPAC Name5-bromo-2-(pyridin-3-ylmethylsulfinyl)aniline
SMILESNc1cc(Br)ccc1S(=O)Cc1cccnc1
InChIInChI=1S/C12H11BrN2OS/c13-10-3-4-12(11(14)6-10)17(16)8-9-2-1-5-15-7-9/h1-7H,8,14H2
InChIKeyKZIATAOSKDWWBG-UHFFFAOYSA-N
XLogP2.73
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 52.73
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-(pyridin-3-ylmethylsulfinyl)pyridin-3-amine
CID 62111987
5-bromo-2-[(3-chloro-4-pyridinyl)methylsulfinyl]aniline
CID 81185428
4-bromo-1-N-(pyridin-3-ylmethyl)benzene-1,2-diamine
CID 43115534
2-(pyridin-3-ylmethylsulfinyl)pyridin-3-amine
CID 61369062
5-bromo-2-(1,3-thiazol-2-ylmethylsulfinyl)aniline
CID 81184906
3,5-difluoro-4-(pyridin-3-ylmethylsulfinyl)aniline
CID 61369616
5-bromo-2-[(2-fluorophenyl)methylsulfinyl]aniline
CID 81186079
2-amino-4-bromo-N-cyclopropyl-N-(pyridin-3-ylmethyl)benzamide
CID 79705171
5-bromo-2-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline
CID 112655098
4-[(5-methyl-3-pyridinyl)methylsulfinyl]pyridin-3-amine
CID 102878475
pyridin-3-ylmethanesulfinyl chloride
CID 143860188
4-fluoro-3-(pyridin-3-ylmethylsulfinyl)benzoic acid
CID 80558243

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(pyridin-3-ylmethylsulfinyl)aniline?
The IUPAC name of 5-bromo-2-(pyridin-3-ylmethylsulfinyl)aniline (CID 81184377) is 5-bromo-2-(pyridin-3-ylmethylsulfinyl)aniline.
What is the SMILES notation for 5-bromo-2-(pyridin-3-ylmethylsulfinyl)aniline?
The canonical SMILES for 5-bromo-2-(pyridin-3-ylmethylsulfinyl)aniline is Nc1cc(Br)ccc1S(=O)Cc1cccnc1.
What is the InChIKey of 5-bromo-2-(pyridin-3-ylmethylsulfinyl)aniline?
The InChIKey is KZIATAOSKDWWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2OS/c13-10-3-4-12(11(14)6-10)17(16)8-9-2-1-5-15-7-9/h1-7H,8,14H2.
What are the key properties of 5-bromo-2-(pyridin-3-ylmethylsulfinyl)aniline?
5-bromo-2-(pyridin-3-ylmethylsulfinyl)aniline has a molecular weight of 311.20 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(pyridin-3-ylmethylsulfinyl)aniline is sourced from PubChem (CID 81184377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).