3-[(5-bromo-2-pyridinyl)methylsulfanyl]aniline

C12H11BrN2S — CID 104798026

IUPAC3-[(5-bromo-2-pyridinyl)methylsulfanyl]aniline
SMILESNc1cccc(SCc2ccc(Br)cn2)c1
InChIInChI=1S/C12H11BrN2S/c13-9-4-5-11(15-7-9)8-16-12-3-1-2-10(14)6-12/h1-7H,8,14H2
InChIKeyLXABNHJVKLDFTF-UHFFFAOYSA-N
MW295.21 g/mol
LogP3.72
Rot. Bonds3

About 3-[(5-bromo-2-pyridinyl)methylsulfanyl]aniline

3-[(5-bromo-2-pyridinyl)methylsulfanyl]aniline (PubChem CID 104798026) has the molecular formula C12H11BrN2S and a molecular weight of 295.21 g/mol. Its IUPAC name is 3-[(5-bromo-2-pyridinyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-[(5-bromo-2-pyridinyl)methylsulfanyl]aniline
PubChem CID104798026
Molecular FormulaC12H11BrN2S
Molecular Weight295.21 g/mol
Exact Mass293.98
IUPAC Name3-[(5-bromo-2-pyridinyl)methylsulfanyl]aniline
SMILESNc1cccc(SCc2ccc(Br)cn2)c1
InChIInChI=1S/C12H11BrN2S/c13-9-4-5-11(15-7-9)8-16-12-3-1-2-10(14)6-12/h1-7H,8,14H2
InChIKeyLXABNHJVKLDFTF-UHFFFAOYSA-N
XLogP3.72
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.21
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(5-bromo-2-pyridinyl)methylsulfanyl]aniline?
The IUPAC name of 3-[(5-bromo-2-pyridinyl)methylsulfanyl]aniline (CID 104798026) is 3-[(5-bromo-2-pyridinyl)methylsulfanyl]aniline.
What is the SMILES notation for 3-[(5-bromo-2-pyridinyl)methylsulfanyl]aniline?
The canonical SMILES for 3-[(5-bromo-2-pyridinyl)methylsulfanyl]aniline is Nc1cccc(SCc2ccc(Br)cn2)c1.
What is the InChIKey of 3-[(5-bromo-2-pyridinyl)methylsulfanyl]aniline?
The InChIKey is LXABNHJVKLDFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2S/c13-9-4-5-11(15-7-9)8-16-12-3-1-2-10(14)6-12/h1-7H,8,14H2.
What are the key properties of 3-[(5-bromo-2-pyridinyl)methylsulfanyl]aniline?
3-[(5-bromo-2-pyridinyl)methylsulfanyl]aniline has a molecular weight of 295.21 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-pyridinyl)methylsulfanyl]aniline is sourced from PubChem (CID 104798026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).