1-(amino-methylidene-oxo-λ6-sulfanyl)-2-bromobenzene

C7H8BrNOS — CID 91226081

IUPAC1-(amino-methylidene-oxo-λ6-sulfanyl)-2-bromobenzene
SMILESC=S(N)(=O)c1ccccc1Br
InChIInChI=1S/C7H8BrNOS/c1-11(9,10)7-5-3-2-4-6(7)8/h2-5H,1H2,(H2,9,10)
InChIKeyKGASXIDUPZEPJG-UHFFFAOYSA-N
MW234.12 g/mol
LogP1.40
Rot. Bonds1

About 1-(amino-methylidene-oxo-λ6-sulfanyl)-2-bromobenzene

1-(amino-methylidene-oxo-λ6-sulfanyl)-2-bromobenzene (PubChem CID 91226081) has the molecular formula C7H8BrNOS and a molecular weight of 234.12 g/mol. Its IUPAC name is 1-(amino-methylidene-oxo-λ6-sulfanyl)-2-bromobenzene.

Molecular Properties

Compound Name1-(amino-methylidene-oxo-λ6-sulfanyl)-2-bromobenzene
PubChem CID91226081
Molecular FormulaC7H8BrNOS
Molecular Weight234.12 g/mol
Exact Mass232.95
IUPAC Name1-(amino-methylidene-oxo-λ6-sulfanyl)-2-bromobenzene
SMILESC=S(N)(=O)c1ccccc1Br
InChIInChI=1S/C7H8BrNOS/c1-11(9,10)7-5-3-2-4-6(7)8/h2-5H,1H2,(H2,9,10)
InChIKeyKGASXIDUPZEPJG-UHFFFAOYSA-N
XLogP1.40
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.12
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(amino-methylidene-oxo-λ6-sulfanyl)-2-bromobenzene?
The IUPAC name of 1-(amino-methylidene-oxo-λ6-sulfanyl)-2-bromobenzene (CID 91226081) is 1-(amino-methylidene-oxo-λ6-sulfanyl)-2-bromobenzene.
What is the SMILES notation for 1-(amino-methylidene-oxo-λ6-sulfanyl)-2-bromobenzene?
The canonical SMILES for 1-(amino-methylidene-oxo-λ6-sulfanyl)-2-bromobenzene is C=S(N)(=O)c1ccccc1Br.
What is the InChIKey of 1-(amino-methylidene-oxo-λ6-sulfanyl)-2-bromobenzene?
The InChIKey is KGASXIDUPZEPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNOS/c1-11(9,10)7-5-3-2-4-6(7)8/h2-5H,1H2,(H2,9,10).
What are the key properties of 1-(amino-methylidene-oxo-λ6-sulfanyl)-2-bromobenzene?
1-(amino-methylidene-oxo-λ6-sulfanyl)-2-bromobenzene has a molecular weight of 234.12 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(amino-methylidene-oxo-λ6-sulfanyl)-2-bromobenzene is sourced from PubChem (CID 91226081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).