(NE,S)-N-[(4-bromo-3-fluoro-2-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide

C12H15BrFNOS — CID 153295550

IUPAC(NE,S)-N-[(4-bromo-3-fluoro-2-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
SMILESCc1c(/C=N/[S@@](=O)C(C)(C)C)ccc(Br)c1F
InChIInChI=1S/C12H15BrFNOS/c1-8-9(5-6-10(13)11(8)14)7-15-17(16)12(2,3)4/h5-7H,1-4H3/b15-7+/t17-/m0/s1
InChIKeyLMNTVBLMTMDCDG-QRMGNNRRSA-N
MW320.23 g/mol
LogP3.78
Rot. Bonds2

About (NE,S)-N-[(4-bromo-3-fluoro-2-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide

(NE,S)-N-[(4-bromo-3-fluoro-2-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 153295550) has the molecular formula C12H15BrFNOS and a molecular weight of 320.23 g/mol. Its IUPAC name is (NE,S)-N-[(4-bromo-3-fluoro-2-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,S)-N-[(4-bromo-3-fluoro-2-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
PubChem CID153295550
Molecular FormulaC12H15BrFNOS
Molecular Weight320.23 g/mol
Exact Mass319.00
IUPAC Name(NE,S)-N-[(4-bromo-3-fluoro-2-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
SMILESCc1c(/C=N/[S@@](=O)C(C)(C)C)ccc(Br)c1F
InChIInChI=1S/C12H15BrFNOS/c1-8-9(5-6-10(13)11(8)14)7-15-17(16)12(2,3)4/h5-7H,1-4H3/b15-7+/t17-/m0/s1
InChIKeyLMNTVBLMTMDCDG-QRMGNNRRSA-N
XLogP3.78
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-fluoro-2-methylbenzaldehyde;(S)-N-[(4-bromo-3-fluoro-2-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide
CID 159002072
(S)-N-[(3-bromo-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 167530745
(NE,S)-N-[(2-bromo-5-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 71725992
(R)-N-[(2-bromo-5-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 167530767
(R)-N-[(3-fluoro-2-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 167713018
(S)-N-[(2-fluoro-4-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 167530933
(NE,R)-N-[(2-fluoro-3-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 171666415
(NE,R)-N-[[2-bromo-4-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 171666358
(R)-N-[[2-bromo-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 167530770
(NE,R)-N-[(2-bromo-3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 168987790
(S)-N-[(5-bromo-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 167530717
(R)-N-[(2-bromo-4-chlorophenyl)methylidene]-2-methylpropane-2-sulfinamide;sulfane
CID 160531768

Frequently Asked Questions

What is the IUPAC name of (NE,S)-N-[(4-bromo-3-fluoro-2-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,S)-N-[(4-bromo-3-fluoro-2-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide (CID 153295550) is (NE,S)-N-[(4-bromo-3-fluoro-2-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,S)-N-[(4-bromo-3-fluoro-2-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,S)-N-[(4-bromo-3-fluoro-2-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide is Cc1c(/C=N/[S@@](=O)C(C)(C)C)ccc(Br)c1F.
What is the InChIKey of (NE,S)-N-[(4-bromo-3-fluoro-2-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is LMNTVBLMTMDCDG-QRMGNNRRSA-N. The full InChI is InChI=1S/C12H15BrFNOS/c1-8-9(5-6-10(13)11(8)14)7-15-17(16)12(2,3)4/h5-7H,1-4H3/b15-7+/t17-/m0/s1.
What are the key properties of (NE,S)-N-[(4-bromo-3-fluoro-2-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide?
(NE,S)-N-[(4-bromo-3-fluoro-2-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 320.23 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,S)-N-[(4-bromo-3-fluoro-2-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 153295550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).