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20414-85-1 molecular structure
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methyl[(R)-methyl(oxo)phenyl-λ6-sulfanylidene]amine

ChemBase ID: 137315
Molecular Formular: C8H11NOS
Molecular Mass: 169.24404
Monoisotopic Mass: 169.05613498
SMILES and InChIs

SMILES:
CN=S(=O)(C)c1ccccc1
Canonical SMILES:
CN=S(=O)(c1ccccc1)C
InChI:
InChI=1S/C8H11NOS/c1-9-11(2,10)8-6-4-3-5-7-8/h3-7H,1-2H3/t11-/m1/s1
InChIKey:
OQWUXWSLVBGOIX-LLVKDONJSA-N

Cite this record

CBID:137315 http://www.chembase.cn/molecule-137315.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl[(R)-methyl(oxo)phenyl-λ6-sulfanylidene]amine
IUPAC Traditional name
methyl[(R)-methyl(oxo)phenyl-λ6-sulfanylidene]amine
Synonyms
(R)-(-)-N,S-Dimethyl-S-phenylsulfoximine
(R)-(-)-N,S-二甲基-S-苯亚磺酰亚胺
CAS Number
20414-85-1
MDL Number
MFCD06858202
PubChem SID
162231579
PubChem CID
25036640

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
427438 external link Add to cart Please log in.
Data Source Data ID
PubChem 25036640 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0498194  LogD (pH = 7.4) 1.049891 
Log P 1.049892  Molar Refractivity 47.0154 cm3
Polarizability 18.806568 Å3 Polar Surface Area 29.43 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
110 °C/0.4 mmHg(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.16 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.565(lit.) expand Show data source
Optical Rotation
[α]24/D -140°, c = 4.3 in methanol expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
98% expand Show data source
Linear Formula
C6H5S(O)(=NCH3)CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 427438 external link
Application
Used to resolve racemic mixtures of cyclic ketones.1,2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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