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3-[2-(methylsulfanyl)benzoyl]-1-(prop-2-ene-1-sulfonyl)piperidine

ChemBase ID: 340949
Molecular Formular: C16H21NO3S2
Molecular Mass: 339.47284
Monoisotopic Mass: 339.09628554
SMILES and InChIs

SMILES:
S(=O)(=O)(N1CC(C(=O)c2c(SC)cccc2)CCC1)CC=C
Canonical SMILES:
C=CCS(=O)(=O)N1CCCC(C1)C(=O)c1ccccc1SC
InChI:
InChI=1S/C16H21NO3S2/c1-3-11-22(19,20)17-10-6-7-13(12-17)16(18)14-8-4-5-9-15(14)21-2/h3-5,8-9,13H,1,6-7,10-12H2,2H3
InChIKey:
JRDYYMPDXJIWKW-UHFFFAOYSA-N

Cite this record

CBID:340949 http://www.chembase.cn/molecule-340949.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[2-(methylsulfanyl)benzoyl]-1-(prop-2-ene-1-sulfonyl)piperidine
IUPAC Traditional name
3-[2-(methylsulfanyl)benzoyl]-1-(prop-2-ene-1-sulfonyl)piperidine
Synonyms
[1-(allylsulfonyl)-3-piperidinyl][2-(methylthio)phenyl]methanone

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13950300 external link Add to cart
Data Source Data ID Price
ChemBridge
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.939812  H Acceptors
H Donor LogD (pH = 5.5) 2.407016 
LogD (pH = 7.4) 2.407016  Log P 2.407016 
Molar Refractivity 91.9507 cm3 Polarizability 36.186478 Å3
Polar Surface Area 54.45 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.21  LOG S -3.28 
Polar Surface Area 54.45 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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