(NE,S)-N-[(4-chloro-3,5-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide

C13H18ClNOS — CID 58374474

IUPAC(NE,S)-N-[(4-chloro-3,5-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide
SMILESCc1cc(/C=N/[S@@](=O)C(C)(C)C)cc(C)c1Cl
InChIInChI=1S/C13H18ClNOS/c1-9-6-11(7-10(2)12(9)14)8-15-17(16)13(3,4)5/h6-8H,1-5H3/b15-8+/t17-/m0/s1
InChIKeyRSSRUANFBRBZLG-BXUGYJKXSA-N
MW271.81 g/mol
LogP3.84
Rot. Bonds2

About (NE,S)-N-[(4-chloro-3,5-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide

(NE,S)-N-[(4-chloro-3,5-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 58374474) has the molecular formula C13H18ClNOS and a molecular weight of 271.81 g/mol. Its IUPAC name is (NE,S)-N-[(4-chloro-3,5-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,S)-N-[(4-chloro-3,5-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide
PubChem CID58374474
Molecular FormulaC13H18ClNOS
Molecular Weight271.81 g/mol
Exact Mass271.08
IUPAC Name(NE,S)-N-[(4-chloro-3,5-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide
SMILESCc1cc(/C=N/[S@@](=O)C(C)(C)C)cc(C)c1Cl
InChIInChI=1S/C13H18ClNOS/c1-9-6-11(7-10(2)12(9)14)8-15-17(16)13(3,4)5/h6-8H,1-5H3/b15-8+/t17-/m0/s1
InChIKeyRSSRUANFBRBZLG-BXUGYJKXSA-N
XLogP3.84
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.81
LogP ≤ 53.84
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

(NE,S)-N-[(4-bromo-3-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 171666329
(NZ,R)-N-[(3-bromo-5-chlorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 153291734
(R)-N-[(3,4-dichlorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 67122775
(NE,R)-2-methyl-N-[(3-methylphenyl)methylidene]propane-2-sulfinamide
CID 155662866
(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,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
(NE,R)-2-methyl-N-[(4-propan-2-ylphenyl)methylidene]propane-2-sulfinamide
CID 155662872
N-[(2-chloro-6-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 171337628
N-[(4-hydroxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 136614195
(NE)-N-[(2,6-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 87750973

Frequently Asked Questions

What is the IUPAC name of (NE,S)-N-[(4-chloro-3,5-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,S)-N-[(4-chloro-3,5-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide (CID 58374474) is (NE,S)-N-[(4-chloro-3,5-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,S)-N-[(4-chloro-3,5-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,S)-N-[(4-chloro-3,5-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide is Cc1cc(/C=N/[S@@](=O)C(C)(C)C)cc(C)c1Cl.
What is the InChIKey of (NE,S)-N-[(4-chloro-3,5-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is RSSRUANFBRBZLG-BXUGYJKXSA-N. The full InChI is InChI=1S/C13H18ClNOS/c1-9-6-11(7-10(2)12(9)14)8-15-17(16)13(3,4)5/h6-8H,1-5H3/b15-8+/t17-/m0/s1.
What are the key properties of (NE,S)-N-[(4-chloro-3,5-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide?
(NE,S)-N-[(4-chloro-3,5-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 271.81 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,S)-N-[(4-chloro-3,5-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 58374474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).