1-(2-azidoethylsulfinyl)-4-bromobenzene

C8H8BrN3OS — CID 61396934

IUPAC1-(2-azidoethylsulfinyl)-4-bromobenzene
SMILES[N-]=[N+]=NCCS(=O)c1ccc(Br)cc1
InChIInChI=1S/C8H8BrN3OS/c9-7-1-3-8(4-2-7)14(13)6-5-11-12-10/h1-4H,5-6H2
InChIKeyMMDFTFCQJOHLCD-UHFFFAOYSA-N
MW274.14 g/mol
LogP2.87
Rot. Bonds4

About 1-(2-azidoethylsulfinyl)-4-bromobenzene

1-(2-azidoethylsulfinyl)-4-bromobenzene (PubChem CID 61396934) has the molecular formula C8H8BrN3OS and a molecular weight of 274.14 g/mol. Its IUPAC name is 1-(2-azidoethylsulfinyl)-4-bromobenzene.

Molecular Properties

Compound Name1-(2-azidoethylsulfinyl)-4-bromobenzene
PubChem CID61396934
Molecular FormulaC8H8BrN3OS
Molecular Weight274.14 g/mol
Exact Mass272.96
IUPAC Name1-(2-azidoethylsulfinyl)-4-bromobenzene
SMILES[N-]=[N+]=NCCS(=O)c1ccc(Br)cc1
InChIInChI=1S/C8H8BrN3OS/c9-7-1-3-8(4-2-7)14(13)6-5-11-12-10/h1-4H,5-6H2
InChIKeyMMDFTFCQJOHLCD-UHFFFAOYSA-N
XLogP2.87
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.14
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 1-(2-azidoethylsulfinyl)-4-bromobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-bromo-4-[(S)-butylsulfinyl]benzene
CID 124588146
5-(4-bromophenyl)sulfinylpentan-1-amine
CID 81328453
1-(2-azidoethylsulfonyl)-4-bromobenzene
CID 61374961
3-(4-bromophenyl)sulfinyl-N-methylpropan-1-amine
CID 64652409
1-(4-azidobutyl)-4-bromobenzene
CID 151024491
6-(3-azidopropylsulfinyl)-2,3-dihydro-1,4-benzodioxine
CID 115478815
1-[2-(4-bromophenyl)sulfinylethyl]-4-methylpiperazine
CID 166932398
5-(4-bromophenyl)sulfinylpentan-2-amine
CID 64653239
4-[(4-bromophenyl)methylsulfinyl]aniline
CID 61368304
2-(4-bromophenyl)sulfinylacetamide
CID 130650723
2-[2-(4-bromophenyl)sulfinylethyl]-1,3-dioxane
CID 66473570
4-[(4-bromophenyl)sulfinylmethyl]pyridine
CID 155231709

Frequently Asked Questions

What is the IUPAC name of 1-(2-azidoethylsulfinyl)-4-bromobenzene?
The IUPAC name of 1-(2-azidoethylsulfinyl)-4-bromobenzene (CID 61396934) is 1-(2-azidoethylsulfinyl)-4-bromobenzene.
What is the SMILES notation for 1-(2-azidoethylsulfinyl)-4-bromobenzene?
The canonical SMILES for 1-(2-azidoethylsulfinyl)-4-bromobenzene is [N-]=[N+]=NCCS(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(2-azidoethylsulfinyl)-4-bromobenzene?
The InChIKey is MMDFTFCQJOHLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrN3OS/c9-7-1-3-8(4-2-7)14(13)6-5-11-12-10/h1-4H,5-6H2.
What are the key properties of 1-(2-azidoethylsulfinyl)-4-bromobenzene?
1-(2-azidoethylsulfinyl)-4-bromobenzene has a molecular weight of 274.14 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azidoethylsulfinyl)-4-bromobenzene is sourced from PubChem (CID 61396934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).