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1025678-19-6 molecular structure
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(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)[2-(methanesulfonylsulfanyl)ethyl]methylamine

ChemBase ID: 166583
Molecular Formular: C28H33NO3S2
Molecular Mass: 495.69652
Monoisotopic Mass: 495.19018592
SMILES and InChIs

SMILES:
c1c(ccc(c1)/C(=C(\c1ccccc1)/CC)/c1ccccc1)OCCN(CCSS(=O)(=O)C)C
Canonical SMILES:
CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(CCSS(=O)(=O)C)C)/c1ccccc1
InChI:
InChI=1S/C28H33NO3S2/c1-4-27(23-11-7-5-8-12-23)28(24-13-9-6-10-14-24)25-15-17-26(18-16-25)32-21-19-29(2)20-22-33-34(3,30)31/h5-18H,4,19-22H2,1-3H3/b28-27-
InChIKey:
ZYKOLRQKLGUPAC-DQSJHHFOSA-N

Cite this record

CBID:166583 http://www.chembase.cn/molecule-166583.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)[2-(methanesulfonylsulfanyl)ethyl]methylamine
IUPAC Traditional name
(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)[2-(methanesulfonylsulfanyl)ethyl]methylamine
Synonyms
Methanesulfonothioic Acid S-[2-[[2-[4-(1,2-diphenyl-1-buten-1-yl)phenoxy]ethyl]methylamino]ethyl]ester
N-Desmethyl Tamoxifen Methanethiosulfonate
CAS Number
1025678-19-6
PubChem SID
162260716
PubChem CID
6379376

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D293926 external link Add to cart
PubChem 6379376 external link
Data Source Data ID Price
TRC
D293926 external link Add to cart Please log in.
Data Source Data ID
PubChem 6379376 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7738583  LogD (pH = 7.4) 5.4492855 
Log P 5.863527  Molar Refractivity 154.0849 cm3
Polarizability 57.36704 Å3 Polar Surface Area 46.61 Å2
Rotatable Bonds 12  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
Brown 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 - D293926 external link
A sulfhydryl reactive metabolite of the anti-cancer drug Tamoxifen (T006000).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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