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933758-12-4 molecular structure
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3-{[(4-fluorophenyl)methyl]sulfanyl}propan-1-amine

ChemBase ID: 308641
Molecular Formular: C10H14FNS
Molecular Mass: 199.2882632
Monoisotopic Mass: 199.08309867
SMILES and InChIs

SMILES:
c1(F)ccc(cc1)CSCCCN
Canonical SMILES:
NCCCSCc1ccc(cc1)F
InChI:
InChI=1S/C10H14FNS/c11-10-4-2-9(3-5-10)8-13-7-1-6-12/h2-5H,1,6-8,12H2
InChIKey:
NOKSFMXCGLVJMM-UHFFFAOYSA-N

Cite this record

CBID:308641 http://www.chembase.cn/molecule-308641.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[(4-fluorophenyl)methyl]sulfanyl}propan-1-amine
IUPAC Traditional name
3-{[(4-fluorophenyl)methyl]sulfanyl}propan-1-amine
Synonyms
3-[(4-fluorobenzyl)thio]-1-propanamine
CAS Number
933758-12-4
MDL Number
MFCD12198457

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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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 21.927889 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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