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1123169-59-4 molecular structure
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3-{[(2-fluorophenyl)methyl]sulfanyl}propan-1-amine

ChemBase ID: 308866
Molecular Formular: C10H14FNS
Molecular Mass: 199.2882632
Monoisotopic Mass: 199.08309867
SMILES and InChIs

SMILES:
c1(c(F)cccc1)CSCCCN
Canonical SMILES:
NCCCSCc1ccccc1F
InChI:
InChI=1S/C10H14FNS/c11-10-5-2-1-4-9(10)8-13-7-3-6-12/h1-2,4-5H,3,6-8,12H2
InChIKey:
DMYIFAMQXJFTJA-UHFFFAOYSA-N

Cite this record

CBID:308866 http://www.chembase.cn/molecule-308866.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[(2-fluorophenyl)methyl]sulfanyl}propan-1-amine
IUPAC Traditional name
3-{[(2-fluorophenyl)methyl]sulfanyl}propan-1-amine
Synonyms
3-[(2-fluorobenzyl)thio]-1-propanamine
CAS Number
1123169-59-4
MDL Number
MFCD12198498

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) -0.8772934  LogD (pH = 7.4) -0.44263375 
Log P 2.1461747  Molar Refractivity 56.6343 cm3
Polarizability 21.927792 Å3 Polar Surface Area 26.02 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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