(S)-N-[(4,5-difluoro-2-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide

C12H15F2NO2S — CID 150591949

IUPAC(S)-N-[(4,5-difluoro-2-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
SMILESCOc1cc(F)c(F)cc1C=N[S@@](=O)C(C)(C)C
InChIInChI=1S/C12H15F2NO2S/c1-12(2,3)18(16)15-7-8-5-9(13)10(14)6-11(8)17-4/h5-7H,1-4H3/t18-/m0/s1
InChIKeyIQBFXZGTBMBGSZ-SFHVURJKSA-N
MW275.32 g/mol
LogP2.85
Rot. Bonds3

About (S)-N-[(4,5-difluoro-2-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide

(S)-N-[(4,5-difluoro-2-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 150591949) has the molecular formula C12H15F2NO2S and a molecular weight of 275.32 g/mol. Its IUPAC name is (S)-N-[(4,5-difluoro-2-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(4,5-difluoro-2-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
PubChem CID150591949
Molecular FormulaC12H15F2NO2S
Molecular Weight275.32 g/mol
Exact Mass275.08
IUPAC Name(S)-N-[(4,5-difluoro-2-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
SMILESCOc1cc(F)c(F)cc1C=N[S@@](=O)C(C)(C)C
InChIInChI=1S/C12H15F2NO2S/c1-12(2,3)18(16)15-7-8-5-9(13)10(14)6-11(8)17-4/h5-7H,1-4H3/t18-/m0/s1
InChIKeyIQBFXZGTBMBGSZ-SFHVURJKSA-N
XLogP2.85
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(S)-N-[(5-chloro-2-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 150204962
(R)-N-[[2-methoxy-4-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 167530942
(R)-N-[(4-bromo-2-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 172861335
(R)-N-[(2-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 131864709
(S)-N-[(2-fluoro-4-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 167530933
(NE)-2-methyl-N-[(2,4,6-trimethoxyphenyl)methylidene]propane-2-sulfinamide
CID 135023920
N-[(2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 102282577
(S)-N-[(4-chloro-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 70993658
2-chloro-8-fluoro-3-methoxyquinoline;N-[(2-chloro-8-fluoroquinolin-3-yl)methylidene]-2-methylpropane-2-sulfinamide
CID 161227326
(S)-N-[(5-bromo-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 167530717
(S)-N-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 166529078
N-[[4-(1,1-difluoroethyl)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 142728758

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(4,5-difluoro-2-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(4,5-difluoro-2-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide (CID 150591949) is (S)-N-[(4,5-difluoro-2-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(4,5-difluoro-2-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(4,5-difluoro-2-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide is COc1cc(F)c(F)cc1C=N[S@@](=O)C(C)(C)C.
What is the InChIKey of (S)-N-[(4,5-difluoro-2-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is IQBFXZGTBMBGSZ-SFHVURJKSA-N. The full InChI is InChI=1S/C12H15F2NO2S/c1-12(2,3)18(16)15-7-8-5-9(13)10(14)6-11(8)17-4/h5-7H,1-4H3/t18-/m0/s1.
What are the key properties of (S)-N-[(4,5-difluoro-2-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide?
(S)-N-[(4,5-difluoro-2-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 275.32 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(4,5-difluoro-2-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 150591949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).