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

C24H32Br2F2N2O3S2 — CID 159002072

IUPAC4-bromo-3-fluoro-2-methylbenzaldehyde;(S)-N-[(4-bromo-3-fluoro-2-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](N)=O.Cc1c(C=N[S@@](=O)C(C)(C)C)ccc(Br)c1F.Cc1c(C=O)ccc(Br)c1F
InChIInChI=1S/C12H15BrFNOS.C8H6BrFO.C4H11NOS/c1-8-9(5-6-10(13)11(8)14)7-15-17(16)12(2,3)4;1-5-6(4-11)2-3-7(9)8(5)10;1-4(2,3)7(5)6/h5-7H,1-4H3;2-4H,1H3;5H2,1-3H3/t17-;;7-/m0.0/s1
InChIKeyJRLNRJIHTXGUQX-WROKDZKASA-N
MW658.47 g/mol
LogP6.89
Rot. Bonds3

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

4-bromo-3-fluoro-2-methylbenzaldehyde;(S)-N-[(4-bromo-3-fluoro-2-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide (PubChem CID 159002072) has the molecular formula C24H32Br2F2N2O3S2 and a molecular weight of 658.47 g/mol. Its IUPAC name is 4-bromo-3-fluoro-2-methylbenzaldehyde;(S)-N-[(4-bromo-3-fluoro-2-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name4-bromo-3-fluoro-2-methylbenzaldehyde;(S)-N-[(4-bromo-3-fluoro-2-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide
PubChem CID159002072
Molecular FormulaC24H32Br2F2N2O3S2
Molecular Weight658.47 g/mol
Exact Mass656.02
IUPAC Name4-bromo-3-fluoro-2-methylbenzaldehyde;(S)-N-[(4-bromo-3-fluoro-2-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](N)=O.Cc1c(C=N[S@@](=O)C(C)(C)C)ccc(Br)c1F.Cc1c(C=O)ccc(Br)c1F
InChIInChI=1S/C12H15BrFNOS.C8H6BrFO.C4H11NOS/c1-8-9(5-6-10(13)11(8)14)7-15-17(16)12(2,3)4;1-5-6(4-11)2-3-7(9)8(5)10;1-4(2,3)7(5)6/h5-7H,1-4H3;2-4H,1H3;5H2,1-3H3/t17-;;7-/m0.0/s1
InChIKeyJRLNRJIHTXGUQX-WROKDZKASA-N
XLogP6.89
TPSA89.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.47
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(NE,S)-N-[(4-bromo-3-fluoro-2-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 153295550
(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 4-bromo-3-fluoro-2-methylbenzaldehyde;(S)-N-[(4-bromo-3-fluoro-2-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide?
The IUPAC name of 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) is 4-bromo-3-fluoro-2-methylbenzaldehyde;(S)-N-[(4-bromo-3-fluoro-2-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide.
What is the SMILES notation for 4-bromo-3-fluoro-2-methylbenzaldehyde;(S)-N-[(4-bromo-3-fluoro-2-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide?
The canonical SMILES for 4-bromo-3-fluoro-2-methylbenzaldehyde;(S)-N-[(4-bromo-3-fluoro-2-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](N)=O.Cc1c(C=N[S@@](=O)C(C)(C)C)ccc(Br)c1F.Cc1c(C=O)ccc(Br)c1F.
What is the InChIKey of 4-bromo-3-fluoro-2-methylbenzaldehyde;(S)-N-[(4-bromo-3-fluoro-2-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide?
The InChIKey is JRLNRJIHTXGUQX-WROKDZKASA-N. The full InChI is InChI=1S/C12H15BrFNOS.C8H6BrFO.C4H11NOS/c1-8-9(5-6-10(13)11(8)14)7-15-17(16)12(2,3)4;1-5-6(4-11)2-3-7(9)8(5)10;1-4(2,3)7(5)6/h5-7H,1-4H3;2-4H,1H3;5H2,1-3H3/t17-;;7-/m0.0/s1.
What are the key properties of 4-bromo-3-fluoro-2-methylbenzaldehyde;(S)-N-[(4-bromo-3-fluoro-2-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide?
4-bromo-3-fluoro-2-methylbenzaldehyde;(S)-N-[(4-bromo-3-fluoro-2-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide has a molecular weight of 658.47 g/mol, XLogP of 6.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-fluoro-2-methylbenzaldehyde;(S)-N-[(4-bromo-3-fluoro-2-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 159002072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).