4-[(5-bromo-2-pyridinyl)methylsulfinyl]-3-methylaniline

C13H13BrN2OS — CID 104814024

IUPAC4-[(5-bromo-2-pyridinyl)methylsulfinyl]-3-methylaniline
SMILESCc1cc(N)ccc1S(=O)Cc1ccc(Br)cn1
InChIInChI=1S/C13H13BrN2OS/c1-9-6-11(15)3-5-13(9)18(17)8-12-4-2-10(14)7-16-12/h2-7H,8,15H2,1H3
InChIKeyXQSVEAIAHLVMQD-UHFFFAOYSA-N
MW325.23 g/mol
LogP3.04
Rot. Bonds3

About 4-[(5-bromo-2-pyridinyl)methylsulfinyl]-3-methylaniline

4-[(5-bromo-2-pyridinyl)methylsulfinyl]-3-methylaniline (PubChem CID 104814024) has the molecular formula C13H13BrN2OS and a molecular weight of 325.23 g/mol. Its IUPAC name is 4-[(5-bromo-2-pyridinyl)methylsulfinyl]-3-methylaniline.

Molecular Properties

Compound Name4-[(5-bromo-2-pyridinyl)methylsulfinyl]-3-methylaniline
PubChem CID104814024
Molecular FormulaC13H13BrN2OS
Molecular Weight325.23 g/mol
Exact Mass323.99
IUPAC Name4-[(5-bromo-2-pyridinyl)methylsulfinyl]-3-methylaniline
SMILESCc1cc(N)ccc1S(=O)Cc1ccc(Br)cn1
InChIInChI=1S/C13H13BrN2OS/c1-9-6-11(15)3-5-13(9)18(17)8-12-4-2-10(14)7-16-12/h2-7H,8,15H2,1H3
InChIKeyXQSVEAIAHLVMQD-UHFFFAOYSA-N
XLogP3.04
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 53.04
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 4-[(5-bromo-2-pyridinyl)methylsulfinyl]-3-methylaniline?
The IUPAC name of 4-[(5-bromo-2-pyridinyl)methylsulfinyl]-3-methylaniline (CID 104814024) is 4-[(5-bromo-2-pyridinyl)methylsulfinyl]-3-methylaniline.
What is the SMILES notation for 4-[(5-bromo-2-pyridinyl)methylsulfinyl]-3-methylaniline?
The canonical SMILES for 4-[(5-bromo-2-pyridinyl)methylsulfinyl]-3-methylaniline is Cc1cc(N)ccc1S(=O)Cc1ccc(Br)cn1.
What is the InChIKey of 4-[(5-bromo-2-pyridinyl)methylsulfinyl]-3-methylaniline?
The InChIKey is XQSVEAIAHLVMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2OS/c1-9-6-11(15)3-5-13(9)18(17)8-12-4-2-10(14)7-16-12/h2-7H,8,15H2,1H3.
What are the key properties of 4-[(5-bromo-2-pyridinyl)methylsulfinyl]-3-methylaniline?
4-[(5-bromo-2-pyridinyl)methylsulfinyl]-3-methylaniline has a molecular weight of 325.23 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-pyridinyl)methylsulfinyl]-3-methylaniline is sourced from PubChem (CID 104814024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).