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774556-71-7 molecular structure
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N-{[4-(methylsulfanyl)phenyl]methyl}cyclopropanamine

ChemBase ID: 312392
Molecular Formular: C11H15NS
Molecular Mass: 193.3085
Monoisotopic Mass: 193.09252049
SMILES and InChIs

SMILES:
C1(CC1)NCc1ccc(SC)cc1
Canonical SMILES:
CSc1ccc(cc1)CNC1CC1
InChI:
InChI=1S/C11H15NS/c1-13-11-6-2-9(3-7-11)8-12-10-4-5-10/h2-3,6-7,10,12H,4-5,8H2,1H3
InChIKey:
IGTPZGXOHNYESV-UHFFFAOYSA-N

Cite this record

CBID:312392 http://www.chembase.cn/molecule-312392.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{[4-(methylsulfanyl)phenyl]methyl}cyclopropanamine
IUPAC Traditional name
N-{[4-(methylsulfanyl)phenyl]methyl}cyclopropanamine
Synonyms
N-[4-(methylthio)benzyl]cyclopropanamine
CAS Number
774556-71-7
MDL Number
MFCD05740345

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.52334964  LogD (pH = 7.4) 0.68073034 
Log P 2.6253762  Molar Refractivity 59.2761 cm3
Polarizability 23.41076 Å3 Polar Surface Area 12.03 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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