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674767-90-9 molecular structure
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N-[(1E,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-ylidene]-2-methylpropane-2-sulfinamide

ChemBase ID: 167111
Molecular Formular: C20H21Cl2NOS
Molecular Mass: 394.35784
Monoisotopic Mass: 393.07209066
SMILES and InChIs

SMILES:
C\1(=N\[S@](=O)C(C)(C)C)/c2c([C@@H](CC1)c1ccc(c(c1)Cl)Cl)cccc2
Canonical SMILES:
O=[S@](C(C)(C)C)/N=C/1\CC[C@H](c2c1cccc2)c1ccc(c(c1)Cl)Cl
InChI:
InChI=1S/C20H21Cl2NOS/c1-20(2,3)25(24)23-19-11-9-14(15-6-4-5-7-16(15)19)13-8-10-17(21)18(22)12-13/h4-8,10,12,14H,9,11H2,1-3H3/b23-19+/t14-,25+/m0/s1
InChIKey:
QCZNDNJKGBTUIR-XFZRPWFASA-N

Cite this record

CBID:167111 http://www.chembase.cn/molecule-167111.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(1E,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-ylidene]-2-methylpropane-2-sulfinamide
IUPAC Traditional name
(R)-N-[(1E,4S)-4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-ylidene]-2-methylpropane-2-sulfinamide
Synonyms
[S(R)]-N-[(4S)-4-(3,4-Dichlorophenyl)-3,4-dihydro-1(2H)-naphthalenylidene]-2-methyl-2-propanesulfinamide
CAS Number
674767-90-9
PubChem SID
162261244
PubChem CID
71315986

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D435651 external link Add to cart
PubChem 71315986 external link
Data Source Data ID Price
TRC
D435651 external link Add to cart Please log in.
Data Source Data ID
PubChem 71315986 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.8448563  LogD (pH = 7.4) 5.846183 
Log P 5.8462  Molar Refractivity 106.338 cm3
Polarizability 41.93186 Å3 Polar Surface Area 29.43 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Apperance
Yellow Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D435651 external link
Sertraline intermediate.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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