(NE,S)-N-[(2-bromo-5-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide

C11H13BrFNOS — CID 71725992

IUPAC(NE,S)-N-[(2-bromo-5-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)/N=C/c1cc(F)ccc1Br
InChIInChI=1S/C11H13BrFNOS/c1-11(2,3)16(15)14-7-8-6-9(13)4-5-10(8)12/h4-7H,1-3H3/b14-7+/t16-/m0/s1
InChIKeyOTMZPNYNHWLYIR-KAMPRCONSA-N
MW306.20 g/mol
LogP3.47
Rot. Bonds2

About (NE,S)-N-[(2-bromo-5-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide

(NE,S)-N-[(2-bromo-5-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 71725992) has the molecular formula C11H13BrFNOS and a molecular weight of 306.20 g/mol. Its IUPAC name is (NE,S)-N-[(2-bromo-5-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,S)-N-[(2-bromo-5-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
PubChem CID71725992
Molecular FormulaC11H13BrFNOS
Molecular Weight306.20 g/mol
Exact Mass304.99
IUPAC Name(NE,S)-N-[(2-bromo-5-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)/N=C/c1cc(F)ccc1Br
InChIInChI=1S/C11H13BrFNOS/c1-11(2,3)16(15)14-7-8-6-9(13)4-5-10(8)12/h4-7H,1-3H3/b14-7+/t16-/m0/s1
InChIKeyOTMZPNYNHWLYIR-KAMPRCONSA-N
XLogP3.47
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE,S)-N-[(2-bromo-5-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,S)-N-[(2-bromo-5-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide (CID 71725992) is (NE,S)-N-[(2-bromo-5-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,S)-N-[(2-bromo-5-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,S)-N-[(2-bromo-5-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@](=O)/N=C/c1cc(F)ccc1Br.
What is the InChIKey of (NE,S)-N-[(2-bromo-5-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is OTMZPNYNHWLYIR-KAMPRCONSA-N. The full InChI is InChI=1S/C11H13BrFNOS/c1-11(2,3)16(15)14-7-8-6-9(13)4-5-10(8)12/h4-7H,1-3H3/b14-7+/t16-/m0/s1.
What are the key properties of (NE,S)-N-[(2-bromo-5-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide?
(NE,S)-N-[(2-bromo-5-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 306.20 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,S)-N-[(2-bromo-5-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 71725992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).