2-(benzenesulfinylmethyl)-3-bromoaniline

C13H12BrNOS — CID 61304585

IUPAC2-(benzenesulfinylmethyl)-3-bromoaniline
SMILESNc1cccc(Br)c1CS(=O)c1ccccc1
InChIInChI=1S/C13H12BrNOS/c14-12-7-4-8-13(15)11(12)9-17(16)10-5-2-1-3-6-10/h1-8H,9,15H2
InChIKeyNOSDITCMTXTJQU-UHFFFAOYSA-N
MW310.22 g/mol
LogP3.34
Rot. Bonds3

About 2-(benzenesulfinylmethyl)-3-bromoaniline

2-(benzenesulfinylmethyl)-3-bromoaniline (PubChem CID 61304585) has the molecular formula C13H12BrNOS and a molecular weight of 310.22 g/mol. Its IUPAC name is 2-(benzenesulfinylmethyl)-3-bromoaniline.

Molecular Properties

Compound Name2-(benzenesulfinylmethyl)-3-bromoaniline
PubChem CID61304585
Molecular FormulaC13H12BrNOS
Molecular Weight310.22 g/mol
Exact Mass308.98
IUPAC Name2-(benzenesulfinylmethyl)-3-bromoaniline
SMILESNc1cccc(Br)c1CS(=O)c1ccccc1
InChIInChI=1S/C13H12BrNOS/c14-12-7-4-8-13(15)11(12)9-17(16)10-5-2-1-3-6-10/h1-8H,9,15H2
InChIKeyNOSDITCMTXTJQU-UHFFFAOYSA-N
XLogP3.34
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 53.34
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 2-(benzenesulfinylmethyl)-3-bromoaniline?
The IUPAC name of 2-(benzenesulfinylmethyl)-3-bromoaniline (CID 61304585) is 2-(benzenesulfinylmethyl)-3-bromoaniline.
What is the SMILES notation for 2-(benzenesulfinylmethyl)-3-bromoaniline?
The canonical SMILES for 2-(benzenesulfinylmethyl)-3-bromoaniline is Nc1cccc(Br)c1CS(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfinylmethyl)-3-bromoaniline?
The InChIKey is NOSDITCMTXTJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNOS/c14-12-7-4-8-13(15)11(12)9-17(16)10-5-2-1-3-6-10/h1-8H,9,15H2.
What are the key properties of 2-(benzenesulfinylmethyl)-3-bromoaniline?
2-(benzenesulfinylmethyl)-3-bromoaniline has a molecular weight of 310.22 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfinylmethyl)-3-bromoaniline is sourced from PubChem (CID 61304585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).