(NE)-N-[(2,6-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide

C13H19NOS — CID 87750973

IUPAC(NE)-N-[(2,6-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide
SMILESCc1cccc(C)c1/C=N/S(=O)C(C)(C)C
InChIInChI=1S/C13H19NOS/c1-10-7-6-8-11(2)12(10)9-14-16(15)13(3,4)5/h6-9H,1-5H3/b14-9+
InChIKeyDTWPSYJZCFDJIR-NTEUORMPSA-N
MW237.37 g/mol
LogP3.18
Rot. Bonds2

About (NE)-N-[(2,6-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide

(NE)-N-[(2,6-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 87750973) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is (NE)-N-[(2,6-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE)-N-[(2,6-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide
PubChem CID87750973
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name(NE)-N-[(2,6-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide
SMILESCc1cccc(C)c1/C=N/S(=O)C(C)(C)C
InChIInChI=1S/C13H19NOS/c1-10-7-6-8-11(2)12(10)9-14-16(15)13(3,4)5/h6-9H,1-5H3/b14-9+
InChIKeyDTWPSYJZCFDJIR-NTEUORMPSA-N
XLogP3.18
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[(2,6-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE)-N-[(2,6-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide (CID 87750973) is (NE)-N-[(2,6-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE)-N-[(2,6-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE)-N-[(2,6-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide is Cc1cccc(C)c1/C=N/S(=O)C(C)(C)C.
What is the InChIKey of (NE)-N-[(2,6-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is DTWPSYJZCFDJIR-NTEUORMPSA-N. The full InChI is InChI=1S/C13H19NOS/c1-10-7-6-8-11(2)12(10)9-14-16(15)13(3,4)5/h6-9H,1-5H3/b14-9+.
What are the key properties of (NE)-N-[(2,6-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide?
(NE)-N-[(2,6-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 237.37 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(2,6-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 87750973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).