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23909-16-2 molecular structure
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3-(benzylsulfanyl)propan-1-amine

ChemBase ID: 308711
Molecular Formular: C10H15NS
Molecular Mass: 181.2978
Monoisotopic Mass: 181.09252049
SMILES and InChIs

SMILES:
S(CCCN)Cc1ccccc1
Canonical SMILES:
NCCCSCc1ccccc1
InChI:
InChI=1S/C10H15NS/c11-7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9,11H2
InChIKey:
BPPMAWGRHJLFQK-UHFFFAOYSA-N

Cite this record

CBID:308711 http://www.chembase.cn/molecule-308711.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(benzylsulfanyl)propan-1-amine
IUPAC Traditional name
3-(benzylsulfanyl)propan-1-amine
Synonyms
3-(benzylthio)-1-propanamine
CAS Number
23909-16-2
MDL Number
MFCD09936479

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) -1.0199953  LogD (pH = 7.4) -0.5853357 
Log P 2.0034726  Molar Refractivity 56.4179 cm3
Polarizability 22.329536 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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