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(3-bromo-4-fluorophenyl)-imino-methyl-oxo-λ6-sulfane

C7H7BrFNOS — CID 135226829

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(3-bromo-4-fluorophenyl)-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C7H7BrFNOS/c1-12(10,11)5-2-3-7(9)6(8)4-5/h2-4,10H,1H3
InChIKeyMBZNHEKGSFZRDA-UHFFFAOYSA-N
MW252.11 g/mol
LogP2.62
Rot. Bonds1

About (3-bromo-4-fluorophenyl)-imino-methyl-oxo-λ6-sulfane

(3-bromo-4-fluorophenyl)-imino-methyl-oxo-λ6-sulfane (PubChem CID 135226829) has the molecular formula C7H7BrFNOS and a molecular weight of 252.11 g/mol. Its IUPAC name is (3-bromo-4-fluorophenyl)-imino-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name(3-bromo-4-fluorophenyl)-imino-methyl-oxo-λ6-sulfane
PubChem CID135226829
Molecular FormulaC7H7BrFNOS
Molecular Weight252.11 g/mol
Exact Mass250.94
IUPAC Name(3-bromo-4-fluorophenyl)-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C7H7BrFNOS/c1-12(10,11)5-2-3-7(9)6(8)4-5/h2-4,10H,1H3
InChIKeyMBZNHEKGSFZRDA-UHFFFAOYSA-N
XLogP2.62
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.11
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-fluorophenyl)-imino-methyl-oxo-λ6-sulfane?
The IUPAC name of (3-bromo-4-fluorophenyl)-imino-methyl-oxo-λ6-sulfane (CID 135226829) is (3-bromo-4-fluorophenyl)-imino-methyl-oxo-λ6-sulfane.
What is the SMILES notation for (3-bromo-4-fluorophenyl)-imino-methyl-oxo-λ6-sulfane?
The canonical SMILES for (3-bromo-4-fluorophenyl)-imino-methyl-oxo-λ6-sulfane is [H]N=S(C)(=O)c1ccc(F)c(Br)c1.
What is the InChIKey of (3-bromo-4-fluorophenyl)-imino-methyl-oxo-λ6-sulfane?
The InChIKey is MBZNHEKGSFZRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrFNOS/c1-12(10,11)5-2-3-7(9)6(8)4-5/h2-4,10H,1H3.
What are the key properties of (3-bromo-4-fluorophenyl)-imino-methyl-oxo-λ6-sulfane?
(3-bromo-4-fluorophenyl)-imino-methyl-oxo-λ6-sulfane has a molecular weight of 252.11 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-fluorophenyl)-imino-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 135226829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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