(NE)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide

C12H15F2NO2S — CID 139428074

IUPAC(NE)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)/N=C/c1cccc(OC(F)F)c1
InChIInChI=1S/C12H15F2NO2S/c1-12(2,3)18(16)15-8-9-5-4-6-10(7-9)17-11(13)14/h4-8,11H,1-3H3/b15-8+
InChIKeyCJTUZEQYRAQRNS-OVCLIPMQSA-N
MW275.32 g/mol
LogP3.17
Rot. Bonds4

About (NE)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide

(NE)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 139428074) has the molecular formula C12H15F2NO2S and a molecular weight of 275.32 g/mol. Its IUPAC name is (NE)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide
PubChem CID139428074
Molecular FormulaC12H15F2NO2S
Molecular Weight275.32 g/mol
Exact Mass275.08
IUPAC Name(NE)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)/N=C/c1cccc(OC(F)F)c1
InChIInChI=1S/C12H15F2NO2S/c1-12(2,3)18(16)15-8-9-5-4-6-10(7-9)17-11(13)14/h4-8,11H,1-3H3/b15-8+
InChIKeyCJTUZEQYRAQRNS-OVCLIPMQSA-N
XLogP3.17
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 53.17
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

3-(difluoromethoxy)benzaldehyde;(R)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide
CID 157062052
magnesium;carbanide;(R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide;(R)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;bromide
CID 157233975
(NE,R)-2-methyl-N-[[3-(3-methylphenoxy)phenyl]methylidene]propane-2-sulfinamide
CID 135367476
(R)-2-methyl-N-[[3-(4-methylphenoxy)phenyl]methylidene]propane-2-sulfinamide
CID 135366756
(NE,R)-N-[[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 134586070
(NE,R)-N-[(3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 87105645
(NE,R)-N-[(3-iodophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 176889509
N-[[2-(difluoromethoxy)pyrimidin-5-yl]methylidene]-2-methylpropane-2-sulfinamide
CID 162509680
(R)-N-[(3,4-dichlorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 67122775
(R)-N-[(3-chloro-4-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 98010149
N-[3-(difluoromethoxy)phenyl]-2-methylpropane-2-sulfinamide
CID 139414623
(NE)-N-[(4-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 11557754

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide (CID 139428074) is (NE)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)/N=C/c1cccc(OC(F)F)c1.
What is the InChIKey of (NE)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is CJTUZEQYRAQRNS-OVCLIPMQSA-N. The full InChI is InChI=1S/C12H15F2NO2S/c1-12(2,3)18(16)15-8-9-5-4-6-10(7-9)17-11(13)14/h4-8,11H,1-3H3/b15-8+.
What are the key properties of (NE)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
(NE)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 275.32 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 139428074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).