1-(2-bromoethyl)-4-(sulfinylamino)benzene

C8H8BrNOS — CID 71338309

IUPAC1-(2-bromoethyl)-4-(sulfinylamino)benzene
SMILESO=S=Nc1ccc(CCBr)cc1
InChIInChI=1S/C8H8BrNOS/c9-6-5-7-1-3-8(4-2-7)10-12-11/h1-4H,5-6H2
InChIKeyGQVILNWXIIHFHH-UHFFFAOYSA-N
MW246.13 g/mol
LogP2.65
Rot. Bonds3

About 1-(2-bromoethyl)-4-(sulfinylamino)benzene

1-(2-bromoethyl)-4-(sulfinylamino)benzene (PubChem CID 71338309) has the molecular formula C8H8BrNOS and a molecular weight of 246.13 g/mol. Its IUPAC name is 1-(2-bromoethyl)-4-(sulfinylamino)benzene.

Molecular Properties

Compound Name1-(2-bromoethyl)-4-(sulfinylamino)benzene
PubChem CID71338309
Molecular FormulaC8H8BrNOS
Molecular Weight246.13 g/mol
Exact Mass244.95
IUPAC Name1-(2-bromoethyl)-4-(sulfinylamino)benzene
SMILESO=S=Nc1ccc(CCBr)cc1
InChIInChI=1S/C8H8BrNOS/c9-6-5-7-1-3-8(4-2-7)10-12-11/h1-4H,5-6H2
InChIKeyGQVILNWXIIHFHH-UHFFFAOYSA-N
XLogP2.65
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.13
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-4-(sulfinylamino)benzene?
The IUPAC name of 1-(2-bromoethyl)-4-(sulfinylamino)benzene (CID 71338309) is 1-(2-bromoethyl)-4-(sulfinylamino)benzene.
What is the SMILES notation for 1-(2-bromoethyl)-4-(sulfinylamino)benzene?
The canonical SMILES for 1-(2-bromoethyl)-4-(sulfinylamino)benzene is O=S=Nc1ccc(CCBr)cc1.
What is the InChIKey of 1-(2-bromoethyl)-4-(sulfinylamino)benzene?
The InChIKey is GQVILNWXIIHFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNOS/c9-6-5-7-1-3-8(4-2-7)10-12-11/h1-4H,5-6H2.
What are the key properties of 1-(2-bromoethyl)-4-(sulfinylamino)benzene?
1-(2-bromoethyl)-4-(sulfinylamino)benzene has a molecular weight of 246.13 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-4-(sulfinylamino)benzene is sourced from PubChem (CID 71338309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).