(NE,R)-N-(1-benzofuran-2-ylmethylidene)-2-methylpropane-2-sulfinamide

C13H15NO2S — CID 155662884

IUPAC(NE,R)-N-(1-benzofuran-2-ylmethylidene)-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)/N=C/c1cc2ccccc2o1
InChIInChI=1S/C13H15NO2S/c1-13(2,3)17(15)14-9-11-8-10-6-4-5-7-12(10)16-11/h4-9H,1-3H3/b14-9+/t17-/m1/s1
InChIKeyRZFBMVGRJIZQNX-RKCSUWQLSA-N
MW249.34 g/mol
LogP3.31
Rot. Bonds2

About (NE,R)-N-(1-benzofuran-2-ylmethylidene)-2-methylpropane-2-sulfinamide

(NE,R)-N-(1-benzofuran-2-ylmethylidene)-2-methylpropane-2-sulfinamide (PubChem CID 155662884) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is (NE,R)-N-(1-benzofuran-2-ylmethylidene)-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-N-(1-benzofuran-2-ylmethylidene)-2-methylpropane-2-sulfinamide
PubChem CID155662884
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC Name(NE,R)-N-(1-benzofuran-2-ylmethylidene)-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)/N=C/c1cc2ccccc2o1
InChIInChI=1S/C13H15NO2S/c1-13(2,3)17(15)14-9-11-8-10-6-4-5-7-12(10)16-11/h4-9H,1-3H3/b14-9+/t17-/m1/s1
InChIKeyRZFBMVGRJIZQNX-RKCSUWQLSA-N
XLogP3.31
TPSA42.57 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 53.31
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

1-(1-benzofuran-2-yl)-N-phenylmethanimine
CID 102313408
N-[(E)-1-benzofuran-2-ylmethylideneamino]-N-methylmethanamine;N,N-dimethylmethanamine;ethane
CID 172921772
1-benzofuran-2-carbaldehyde;methanamine
CID 143075109
2-ethenyl-1-benzofuran
CID 588974
(NE)-N-[(1-bromonaphthalen-2-yl)methylidene]-2-methylpropane-2-sulfinamide
CID 87427277
(R)-2-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methylidene]propane-2-sulfinamide
CID 123995263
(NE)-N-[(2,6-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 87750973
N-[(E)-1-benzofuran-2-ylmethylideneamino]-2-(dimethylamino)acetamide
CID 20843932
(R)-N-[(2-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 131864709
(NE,R)-N-[(3-iodophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 176889509
(NE,R)-N-[(3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 87105645
(R)-N-[(2-bromo-5-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 167530767

Frequently Asked Questions

What is the IUPAC name of (NE,R)-N-(1-benzofuran-2-ylmethylidene)-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,R)-N-(1-benzofuran-2-ylmethylidene)-2-methylpropane-2-sulfinamide (CID 155662884) is (NE,R)-N-(1-benzofuran-2-ylmethylidene)-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,R)-N-(1-benzofuran-2-ylmethylidene)-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,R)-N-(1-benzofuran-2-ylmethylidene)-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)/N=C/c1cc2ccccc2o1.
What is the InChIKey of (NE,R)-N-(1-benzofuran-2-ylmethylidene)-2-methylpropane-2-sulfinamide?
The InChIKey is RZFBMVGRJIZQNX-RKCSUWQLSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-13(2,3)17(15)14-9-11-8-10-6-4-5-7-12(10)16-11/h4-9H,1-3H3/b14-9+/t17-/m1/s1.
What are the key properties of (NE,R)-N-(1-benzofuran-2-ylmethylidene)-2-methylpropane-2-sulfinamide?
(NE,R)-N-(1-benzofuran-2-ylmethylidene)-2-methylpropane-2-sulfinamide has a molecular weight of 249.34 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-N-(1-benzofuran-2-ylmethylidene)-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 155662884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).