(NE)-N-[(4-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide

C12H17NO2S — CID 11557754

IUPAC(NE)-N-[(4-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
SMILESCOc1ccc(/C=N/S(=O)C(C)(C)C)cc1
InChIInChI=1S/C12H17NO2S/c1-12(2,3)16(14)13-9-10-5-7-11(15-4)8-6-10/h5-9H,1-4H3/b13-9+
InChIKeyXSQGGBNJYQMUOA-UKTHLTGXSA-N
MW239.34 g/mol
LogP2.58
Rot. Bonds3

About (NE)-N-[(4-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide

(NE)-N-[(4-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 11557754) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is (NE)-N-[(4-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE)-N-[(4-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
PubChem CID11557754
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name(NE)-N-[(4-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
SMILESCOc1ccc(/C=N/S(=O)C(C)(C)C)cc1
InChIInChI=1S/C12H17NO2S/c1-12(2,3)16(14)13-9-10-5-7-11(15-4)8-6-10/h5-9H,1-4H3/b13-9+
InChIKeyXSQGGBNJYQMUOA-UKTHLTGXSA-N
XLogP2.58
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-N-[(4-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE)-N-[(4-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide (CID 11557754) is (NE)-N-[(4-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE)-N-[(4-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE)-N-[(4-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide is COc1ccc(/C=N/S(=O)C(C)(C)C)cc1.
What is the InChIKey of (NE)-N-[(4-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is XSQGGBNJYQMUOA-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-12(2,3)16(14)13-9-10-5-7-11(15-4)8-6-10/h5-9H,1-4H3/b13-9+.
What are the key properties of (NE)-N-[(4-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide?
(NE)-N-[(4-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 239.34 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(4-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 11557754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).