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68837-61-6 molecular structure
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diphenyl-λ4-sulfanimine hydrate

ChemBase ID: 149971
Molecular Formular: C12H13NOS
Molecular Mass: 219.30272
Monoisotopic Mass: 219.07178504
SMILES and InChIs

SMILES:
c1ccc(cc1)S(=N)c1ccccc1.O
Canonical SMILES:
N=S(c1ccccc1)c1ccccc1.O
InChI:
InChI=1S/C12H11NS.H2O/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;/h1-10,13H;1H2
InChIKey:
YLGYIQQZVOCMDO-UHFFFAOYSA-N

Cite this record

CBID:149971 http://www.chembase.cn/molecule-149971.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
diphenyl-λ4-sulfanimine hydrate
IUPAC Traditional name
diphenyl-λ4-sulfanimine hydrate
Synonyms
S,S-Diphenylsulfilimine monohydrate
S,S-二苯基硫亚胺 一水合物
CAS Number
68837-61-6
MDL Number
MFCD00149076
Beilstein Number
2043848
PubChem SID
162244133
24853884
PubChem CID
11435938

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
232173 external link Add to cart Please log in.
Data Source Data ID
PubChem 11435938 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.149148  LogD (pH = 7.4) 2.607154 
Log P 2.8005147  Molar Refractivity 61.2355 cm3
Polarizability 24.227694 Å3 Polar Surface Area 23.85 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
67-71 °C(lit.) expand Show data source
Flash Point
>235 °C expand Show data source
>455 °F expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-50/53 expand Show data source
Safety Statements
60-61 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H400 expand Show data source
GHS Precautionary statements
P273 expand Show data source
Purity
97% expand Show data source
Linear Formula
(C6H5)2S=NH · H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 232173 external link
Application
Versatile synthetic tool.
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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