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60933-65-5 molecular structure
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imino(methyl)phenyl-λ6-sulfanone

ChemBase ID: 142032
Molecular Formular: C7H9NOS
Molecular Mass: 155.21746
Monoisotopic Mass: 155.04048491
SMILES and InChIs

SMILES:
CS(=N)(=O)c1ccccc1
Canonical SMILES:
CS(=O)(=N)c1ccccc1
InChI:
InChI=1S/C7H9NOS/c1-10(8,9)7-5-3-2-4-6-7/h2-6,8H,1H3/t10-/m1/s1
InChIKey:
YFYIDTVGWCYSEO-SNVBAGLBSA-N

Cite this record

CBID:142032 http://www.chembase.cn/molecule-142032.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
imino(methyl)phenyl-λ6-sulfanone
(R)-imino(methyl)phenyl-λ6-sulfanone
(S)-imino(methyl)phenyl-λ6-sulfanone
IUPAC Traditional name
imino(methyl)phenyl-λ6-sulfanone
(R)-imino(methyl)phenyl-λ6-sulfanone
(S)-imino(methyl)phenyl-λ6-sulfanone
Synonyms
[S(S)]-S-Methyl-S-phenylsulfoximine
(S)-S-Methyl-S-phenylsulfoximine
(S)-(+)-Methyl Phenyl Sulfoximine
(R)-(-)-S-Methyl-S-phenylsulfoximine
(S)-(+)-S-Methyl-S-phenylsulfoximine
(R)-(-)-S-甲基-S-苯亚磺酰亚胺
(S)-(+)-S-甲基-S-苯亚磺酰亚胺
CAS Number
60933-65-5
33903-50-3
MDL Number
MFCD00151460
MFCD00151461
PubChem SID
24885864
24846215
162236263
PubChem CID
25036286

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25036286 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.8244018  LogD (pH = 7.4) 0.826193 
Log P 0.82621586  Molar Refractivity 41.1833 cm3
Polarizability 16.964518 Å3 Polar Surface Area 40.92 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Optical Rotation
[α]/D +28.5±3°, c = 1 in acetonitrile expand Show data source
[α]/D -28.5±3, c = 1 in acetonitrile expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥99.0% expand Show data source
≥99.0% (GC) expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C7H9NOS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 68916 external link
Other Notes
A new class of C1-symmetric monosulfoximine ligands for enantioselective hetero Diels-Alder reactions: quinoline-based C1-symmetric sulfoximines lead to cycloadducts with up to 96% ee1
Packaging
1 g in poly tube
250 mg in poly bottle
Toronto Research Chemicals - M320620 external link
A new ligand for assymmetric catalysis.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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