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882737-40-8 molecular structure
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4-[3-(methylsulfanyl)phenyl]-1-propylpiperidin-4-ol

ChemBase ID: 170906
Molecular Formular: C15H23NOS
Molecular Mass: 265.41422
Monoisotopic Mass: 265.15003536
SMILES and InChIs

SMILES:
c1ccc(cc1SC)C1(CCN(CC1)CCC)O
Canonical SMILES:
CCCN1CCC(CC1)(O)c1cccc(c1)SC
InChI:
InChI=1S/C15H23NOS/c1-3-9-16-10-7-15(17,8-11-16)13-5-4-6-14(12-13)18-2/h4-6,12,17H,3,7-11H2,1-2H3
InChIKey:
SSNWMPRWIIBOCB-UHFFFAOYSA-N

Cite this record

CBID:170906 http://www.chembase.cn/molecule-170906.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[3-(methylsulfanyl)phenyl]-1-propylpiperidin-4-ol
IUPAC Traditional name
4-[3-(methylsulfanyl)phenyl]-1-propylpiperidin-4-ol
Synonyms
4-[3-(Methylthio)phenyl]-1-propyl-4-piperidinol
4-Hydroxy-4-(3-methylsulfanylphenyl)-1-propylpiperidine
CAS Number
882737-40-8
PubChem SID
164226816
PubChem CID
29981780

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H948340 external link Add to cart
PubChem 29981780 external link
Data Source Data ID Price
TRC
H948340 external link Add to cart Please log in.
Data Source Data ID
PubChem 29981780 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.956011  H Acceptors
H Donor LogD (pH = 5.5) -0.5434699 
LogD (pH = 7.4) 1.0437359  Log P 2.6640184 
Molar Refractivity 80.2461 cm3 Polarizability 31.375076 Å3
Polar Surface Area 23.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
Yellow Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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