(NE)-N-[[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]methylidene]-2-methylpropane-2-sulfinamide

C11H17F2NOS — CID 167245870

IUPAC(NE)-N-[[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)/N=C/C1C[C@@H]2[C@H](C1)C2(F)F
InChIInChI=1S/C11H17F2NOS/c1-10(2,3)16(15)14-6-7-4-8-9(5-7)11(8,12)13/h6-9H,4-5H2,1-3H3/b14-6+/t7?,8-,9+,16?
InChIKeyNRLXSXQOSJMNJK-XSCWYBBISA-N
MW249.33 g/mol
LogP2.81
Rot. Bonds2

About (NE)-N-[[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]methylidene]-2-methylpropane-2-sulfinamide

(NE)-N-[[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 167245870) has the molecular formula C11H17F2NOS and a molecular weight of 249.33 g/mol. Its IUPAC name is (NE)-N-[[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE)-N-[[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]methylidene]-2-methylpropane-2-sulfinamide
PubChem CID167245870
Molecular FormulaC11H17F2NOS
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name(NE)-N-[[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)/N=C/C1C[C@@H]2[C@H](C1)C2(F)F
InChIInChI=1S/C11H17F2NOS/c1-10(2,3)16(15)14-6-7-4-8-9(5-7)11(8,12)13/h6-9H,4-5H2,1-3H3/b14-6+/t7?,8-,9+,16?
InChIKeyNRLXSXQOSJMNJK-XSCWYBBISA-N
XLogP2.81
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.81
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)-N-[[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE)-N-[[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]methylidene]-2-methylpropane-2-sulfinamide (CID 167245870) is (NE)-N-[[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE)-N-[[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE)-N-[[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]methylidene]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)/N=C/C1C[C@@H]2[C@H](C1)C2(F)F.
What is the InChIKey of (NE)-N-[[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is NRLXSXQOSJMNJK-XSCWYBBISA-N. The full InChI is InChI=1S/C11H17F2NOS/c1-10(2,3)16(15)14-6-7-4-8-9(5-7)11(8,12)13/h6-9H,4-5H2,1-3H3/b14-6+/t7?,8-,9+,16?.
What are the key properties of (NE)-N-[[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]methylidene]-2-methylpropane-2-sulfinamide?
(NE)-N-[[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 249.33 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 167245870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).