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355816-47-6 molecular structure
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(2H-1,3-benzodioxol-5-ylmethyl)({[4-(methylsulfanyl)phenyl]methyl})amine

ChemBase ID: 310823
Molecular Formular: C16H17NO2S
Molecular Mass: 287.37668
Monoisotopic Mass: 287.09799979
SMILES and InChIs

SMILES:
c12c(OCO1)ccc(c2)CNCc1ccc(SC)cc1
Canonical SMILES:
CSc1ccc(cc1)CNCc1ccc2c(c1)OCO2
InChI:
InChI=1S/C16H17NO2S/c1-20-14-5-2-12(3-6-14)9-17-10-13-4-7-15-16(8-13)19-11-18-15/h2-8,17H,9-11H2,1H3
InChIKey:
XGAZJZDLJSKGCA-UHFFFAOYSA-N

Cite this record

CBID:310823 http://www.chembase.cn/molecule-310823.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2H-1,3-benzodioxol-5-ylmethyl)({[4-(methylsulfanyl)phenyl]methyl})amine
IUPAC Traditional name
(2H-1,3-benzodioxol-5-ylmethyl)({[4-(methylsulfanyl)phenyl]methyl})amine
Synonyms
(1,3-benzodioxol-5-ylmethyl)[4-(methylthio)benzyl]amine
CAS Number
355816-47-6
MDL Number
MFCD01454420

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.55156547  LogD (pH = 7.4) 2.1232798 
Log P 3.5075183  Molar Refractivity 82.4444 cm3
Polarizability 32.479233 Å3 Polar Surface Area 30.49 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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