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MFCD17480401 molecular structure
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1-[(3-amino-2-methylpropyl)sulfanyl]-2-methoxybenzene hydrochloride

ChemBase ID: 270484
Molecular Formular: C11H18ClNOS
Molecular Mass: 247.78472
Monoisotopic Mass: 247.07976288
SMILES and InChIs

SMILES:
S(c1c(OC)cccc1)CC(CN)C.Cl
Canonical SMILES:
NCC(CSc1ccccc1OC)C.Cl
InChI:
InChI=1S/C11H17NOS.ClH/c1-9(7-12)8-14-11-6-4-3-5-10(11)13-2;/h3-6,9H,7-8,12H2,1-2H3;1H
InChIKey:
UNIGRHXMTSKBRS-UHFFFAOYSA-N

Cite this record

CBID:270484 http://www.chembase.cn/molecule-270484.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(3-amino-2-methylpropyl)sulfanyl]-2-methoxybenzene hydrochloride
IUPAC Traditional name
1-[(3-amino-2-methylpropyl)sulfanyl]-2-methoxybenzene hydrochloride
Synonyms
1-[(3-amino-2-methylpropyl)sulfanyl]-2-methoxybenzene hydrochloride
MDL Number
MFCD17480401
PubChem SID
164326394
PubChem CID
50988586

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-69385 external link Add to cart Please log in.
Data Source Data ID
PubChem 50988586 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.94163644  LogD (pH = 7.4) -0.5207375 
Log P 2.0823133  Molar Refractivity 62.5609 cm3
Polarizability 24.801264 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
157 - 159°C expand Show data source
Hydrophobicity(logP)
2.126 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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