(NE,R)-2-methyl-N-[(4-propan-2-ylphenyl)methylidene]propane-2-sulfinamide

C14H21NOS — CID 155662872

IUPAC(NE,R)-2-methyl-N-[(4-propan-2-ylphenyl)methylidene]propane-2-sulfinamide
SMILESCC(C)c1ccc(/C=N/[S@](=O)C(C)(C)C)cc1
InChIInChI=1S/C14H21NOS/c1-11(2)13-8-6-12(7-9-13)10-15-17(16)14(3,4)5/h6-11H,1-5H3/b15-10+/t17-/m1/s1
InChIKeyICICZBZKUQJFFD-IUYQLWOBSA-N
MW251.40 g/mol
LogP3.69
Rot. Bonds3

About (NE,R)-2-methyl-N-[(4-propan-2-ylphenyl)methylidene]propane-2-sulfinamide

(NE,R)-2-methyl-N-[(4-propan-2-ylphenyl)methylidene]propane-2-sulfinamide (PubChem CID 155662872) has the molecular formula C14H21NOS and a molecular weight of 251.40 g/mol. Its IUPAC name is (NE,R)-2-methyl-N-[(4-propan-2-ylphenyl)methylidene]propane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-2-methyl-N-[(4-propan-2-ylphenyl)methylidene]propane-2-sulfinamide
PubChem CID155662872
Molecular FormulaC14H21NOS
Molecular Weight251.40 g/mol
Exact Mass251.13
IUPAC Name(NE,R)-2-methyl-N-[(4-propan-2-ylphenyl)methylidene]propane-2-sulfinamide
SMILESCC(C)c1ccc(/C=N/[S@](=O)C(C)(C)C)cc1
InChIInChI=1S/C14H21NOS/c1-11(2)13-8-6-12(7-9-13)10-15-17(16)14(3,4)5/h6-11H,1-5H3/b15-10+/t17-/m1/s1
InChIKeyICICZBZKUQJFFD-IUYQLWOBSA-N
XLogP3.69
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-hydroxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 136614195
(NE)-N-[(4-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 11557754
(R)-N-[(3,4-dichlorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 67122775
(NE,R)-2-methyl-N-[(4-nitrophenyl)methylidene]propane-2-sulfinamide
CID 11207533
(R)-2-methyl-N-[[4-(4-methylphenoxy)phenyl]methylidene]propane-2-sulfinamide
CID 151898309
(NE,S)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methylidene]propane-2-sulfinamide
CID 58570940
(NE,R)-N-[(3-bromo-4-chlorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 163337433
(R)-N-[(4-bromo-3-chlorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 167530704
(R)-N-[(3-chloro-4-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 98010149
(R)-N-[(4-chloro-3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 71033001
(NE,S)-N-[(4-chloro-3,5-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 58374474
(NE,S)-N-[(6-bromo-3-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide
CID 163337448

Frequently Asked Questions

What is the IUPAC name of (NE,R)-2-methyl-N-[(4-propan-2-ylphenyl)methylidene]propane-2-sulfinamide?
The IUPAC name of (NE,R)-2-methyl-N-[(4-propan-2-ylphenyl)methylidene]propane-2-sulfinamide (CID 155662872) is (NE,R)-2-methyl-N-[(4-propan-2-ylphenyl)methylidene]propane-2-sulfinamide.
What is the SMILES notation for (NE,R)-2-methyl-N-[(4-propan-2-ylphenyl)methylidene]propane-2-sulfinamide?
The canonical SMILES for (NE,R)-2-methyl-N-[(4-propan-2-ylphenyl)methylidene]propane-2-sulfinamide is CC(C)c1ccc(/C=N/[S@](=O)C(C)(C)C)cc1.
What is the InChIKey of (NE,R)-2-methyl-N-[(4-propan-2-ylphenyl)methylidene]propane-2-sulfinamide?
The InChIKey is ICICZBZKUQJFFD-IUYQLWOBSA-N. The full InChI is InChI=1S/C14H21NOS/c1-11(2)13-8-6-12(7-9-13)10-15-17(16)14(3,4)5/h6-11H,1-5H3/b15-10+/t17-/m1/s1.
What are the key properties of (NE,R)-2-methyl-N-[(4-propan-2-ylphenyl)methylidene]propane-2-sulfinamide?
(NE,R)-2-methyl-N-[(4-propan-2-ylphenyl)methylidene]propane-2-sulfinamide has a molecular weight of 251.40 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-2-methyl-N-[(4-propan-2-ylphenyl)methylidene]propane-2-sulfinamide is sourced from PubChem (CID 155662872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).