(NE,S)-N-[(6-bromo-3-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide

C10H13BrN2OS — CID 163337448

IUPAC(NE,S)-N-[(6-bromo-3-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)/N=C/c1ccc(Br)nc1
InChIInChI=1S/C10H13BrN2OS/c1-10(2,3)15(14)13-7-8-4-5-9(11)12-6-8/h4-7H,1-3H3/b13-7+/t15-/m0/s1
InChIKeyNFJOBPSMUQGGKG-COSNYCCFSA-N
MW289.20 g/mol
LogP2.73
Rot. Bonds2

About (NE,S)-N-[(6-bromo-3-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide

(NE,S)-N-[(6-bromo-3-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 163337448) has the molecular formula C10H13BrN2OS and a molecular weight of 289.20 g/mol. Its IUPAC name is (NE,S)-N-[(6-bromo-3-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,S)-N-[(6-bromo-3-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide
PubChem CID163337448
Molecular FormulaC10H13BrN2OS
Molecular Weight289.20 g/mol
Exact Mass287.99
IUPAC Name(NE,S)-N-[(6-bromo-3-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)/N=C/c1ccc(Br)nc1
InChIInChI=1S/C10H13BrN2OS/c1-10(2,3)15(14)13-7-8-4-5-9(11)12-6-8/h4-7H,1-3H3/b13-7+/t15-/m0/s1
InChIKeyNFJOBPSMUQGGKG-COSNYCCFSA-N
XLogP2.73
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.20
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE,S)-N-[(6-bromo-3-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,S)-N-[(6-bromo-3-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide (CID 163337448) is (NE,S)-N-[(6-bromo-3-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,S)-N-[(6-bromo-3-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,S)-N-[(6-bromo-3-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@](=O)/N=C/c1ccc(Br)nc1.
What is the InChIKey of (NE,S)-N-[(6-bromo-3-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is NFJOBPSMUQGGKG-COSNYCCFSA-N. The full InChI is InChI=1S/C10H13BrN2OS/c1-10(2,3)15(14)13-7-8-4-5-9(11)12-6-8/h4-7H,1-3H3/b13-7+/t15-/m0/s1.
What are the key properties of (NE,S)-N-[(6-bromo-3-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide?
(NE,S)-N-[(6-bromo-3-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 289.20 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,S)-N-[(6-bromo-3-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 163337448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).