(NE,R)-N-[(2-fluoro-3-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide

C12H16FNOS — CID 171666415

IUPAC(NE,R)-N-[(2-fluoro-3-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
SMILESCc1cccc(/C=N/[S@](=O)C(C)(C)C)c1F
InChIInChI=1S/C12H16FNOS/c1-9-6-5-7-10(11(9)13)8-14-16(15)12(2,3)4/h5-8H,1-4H3/b14-8+/t16-/m1/s1
InChIKeyDYZBPBSAMJZTAG-FCONWMNKSA-N
MW241.33 g/mol
LogP3.02
Rot. Bonds2

About (NE,R)-N-[(2-fluoro-3-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide

(NE,R)-N-[(2-fluoro-3-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 171666415) has the molecular formula C12H16FNOS and a molecular weight of 241.33 g/mol. Its IUPAC name is (NE,R)-N-[(2-fluoro-3-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-N-[(2-fluoro-3-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
PubChem CID171666415
Molecular FormulaC12H16FNOS
Molecular Weight241.33 g/mol
Exact Mass241.09
IUPAC Name(NE,R)-N-[(2-fluoro-3-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
SMILESCc1cccc(/C=N/[S@](=O)C(C)(C)C)c1F
InChIInChI=1S/C12H16FNOS/c1-9-6-5-7-10(11(9)13)8-14-16(15)12(2,3)4/h5-8H,1-4H3/b14-8+/t16-/m1/s1
InChIKeyDYZBPBSAMJZTAG-FCONWMNKSA-N
XLogP3.02
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.02
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,R)-N-[(2-fluoro-3-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,R)-N-[(2-fluoro-3-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide (CID 171666415) is (NE,R)-N-[(2-fluoro-3-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,R)-N-[(2-fluoro-3-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,R)-N-[(2-fluoro-3-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide is Cc1cccc(/C=N/[S@](=O)C(C)(C)C)c1F.
What is the InChIKey of (NE,R)-N-[(2-fluoro-3-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is DYZBPBSAMJZTAG-FCONWMNKSA-N. The full InChI is InChI=1S/C12H16FNOS/c1-9-6-5-7-10(11(9)13)8-14-16(15)12(2,3)4/h5-8H,1-4H3/b14-8+/t16-/m1/s1.
What are the key properties of (NE,R)-N-[(2-fluoro-3-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide?
(NE,R)-N-[(2-fluoro-3-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 241.33 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-N-[(2-fluoro-3-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 171666415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).