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56216-09-2 molecular structure
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[(3-aminopropyl)sulfanyl]cyclohexane

ChemBase ID: 308680
Molecular Formular: C9H19NS
Molecular Mass: 173.31886
Monoisotopic Mass: 173.12382061
SMILES and InChIs

SMILES:
S(C1CCCCC1)CCCN
Canonical SMILES:
NCCCSC1CCCCC1
InChI:
InChI=1S/C9H19NS/c10-7-4-8-11-9-5-2-1-3-6-9/h9H,1-8,10H2
InChIKey:
IYRIBRIAXGCUFF-UHFFFAOYSA-N

Cite this record

CBID:308680 http://www.chembase.cn/molecule-308680.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(3-aminopropyl)sulfanyl]cyclohexane
IUPAC Traditional name
[(3-aminopropyl)sulfanyl]cyclohexane
Synonyms
3-(cyclohexylthio)-1-propanamine
CAS Number
56216-09-2
MDL Number
MFCD00093014

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 4033032 external link Add to cart
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) -1.048976  LogD (pH = 7.4) -0.6143165 
Log P 1.9744921  Molar Refractivity 52.8687 cm3
Polarizability 21.187063 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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