(3-bromo-4-fluorophenyl)-imino-(oxetan-3-yl)-oxo-λ6-sulfane

C9H9BrFNO2S — CID 135227129

IUPAC(3-bromo-4-fluorophenyl)-imino-(oxetan-3-yl)-oxo-λ6-sulfane
SMILES[H]N=S(=O)(c1ccc(F)c(Br)c1)C1COC1
InChIInChI=1S/C9H9BrFNO2S/c10-8-3-6(1-2-9(8)11)15(12,13)7-4-14-5-7/h1-3,7,12H,4-5H2
InChIKeyRZVDMZTUZSVFSG-UHFFFAOYSA-N
MW294.14 g/mol
LogP2.39
Rot. Bonds2

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

(3-bromo-4-fluorophenyl)-imino-(oxetan-3-yl)-oxo-λ6-sulfane (PubChem CID 135227129) has the molecular formula C9H9BrFNO2S and a molecular weight of 294.14 g/mol. Its IUPAC name is (3-bromo-4-fluorophenyl)-imino-(oxetan-3-yl)-oxo-λ6-sulfane.

Molecular Properties

Compound Name(3-bromo-4-fluorophenyl)-imino-(oxetan-3-yl)-oxo-λ6-sulfane
PubChem CID135227129
Molecular FormulaC9H9BrFNO2S
Molecular Weight294.14 g/mol
Exact Mass292.95
IUPAC Name(3-bromo-4-fluorophenyl)-imino-(oxetan-3-yl)-oxo-λ6-sulfane
SMILES[H]N=S(=O)(c1ccc(F)c(Br)c1)C1COC1
InChIInChI=1S/C9H9BrFNO2S/c10-8-3-6(1-2-9(8)11)15(12,13)7-4-14-5-7/h1-3,7,12H,4-5H2
InChIKeyRZVDMZTUZSVFSG-UHFFFAOYSA-N
XLogP2.39
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.14
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-fluorophenyl)-imino-(oxetan-3-yl)-oxo-λ6-sulfane?
The IUPAC name of (3-bromo-4-fluorophenyl)-imino-(oxetan-3-yl)-oxo-λ6-sulfane (CID 135227129) is (3-bromo-4-fluorophenyl)-imino-(oxetan-3-yl)-oxo-λ6-sulfane.
What is the SMILES notation for (3-bromo-4-fluorophenyl)-imino-(oxetan-3-yl)-oxo-λ6-sulfane?
The canonical SMILES for (3-bromo-4-fluorophenyl)-imino-(oxetan-3-yl)-oxo-λ6-sulfane is [H]N=S(=O)(c1ccc(F)c(Br)c1)C1COC1.
What is the InChIKey of (3-bromo-4-fluorophenyl)-imino-(oxetan-3-yl)-oxo-λ6-sulfane?
The InChIKey is RZVDMZTUZSVFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrFNO2S/c10-8-3-6(1-2-9(8)11)15(12,13)7-4-14-5-7/h1-3,7,12H,4-5H2.
What are the key properties of (3-bromo-4-fluorophenyl)-imino-(oxetan-3-yl)-oxo-λ6-sulfane?
(3-bromo-4-fluorophenyl)-imino-(oxetan-3-yl)-oxo-λ6-sulfane has a molecular weight of 294.14 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-fluorophenyl)-imino-(oxetan-3-yl)-oxo-λ6-sulfane is sourced from PubChem (CID 135227129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).