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2-(2-chloro-4-{[methyl(thian-4-yl)amino]methyl}phenoxy)propanoic acid

ChemBase ID: 320096
Molecular Formular: C16H22ClNO3S
Molecular Mass: 343.86878
Monoisotopic Mass: 343.10089225
SMILES and InChIs

SMILES:
O(c1c(cc(CN(C2CCSCC2)C)cc1)Cl)C(C(=O)O)C
Canonical SMILES:
OC(=O)C(Oc1ccc(cc1Cl)CN(C1CCSCC1)C)C
InChI:
InChI=1S/C16H22ClNO3S/c1-11(16(19)20)21-15-4-3-12(9-14(15)17)10-18(2)13-5-7-22-8-6-13/h3-4,9,11,13H,5-8,10H2,1-2H3,(H,19,20)
InChIKey:
PVCJDWVXUUTEBL-UHFFFAOYSA-N

Cite this record

CBID:320096 http://www.chembase.cn/molecule-320096.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-chloro-4-{[methyl(thian-4-yl)amino]methyl}phenoxy)propanoic acid
IUPAC Traditional name
2-(2-chloro-4-{[methyl(thian-4-yl)amino]methyl}phenoxy)propanoic acid
Synonyms
2-(2-chloro-4-{[methyl(tetrahydro-2H-thiopyran-4-yl)amino]methyl}phenoxy)propanoic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 2.9796336  H Acceptors
H Donor LogD (pH = 5.5) 0.5285387 
LogD (pH = 7.4) 0.52461946  Log P 0.5291424 
Molar Refractivity 90.9003 cm3 Polarizability 35.692097 Å3
Polar Surface Area 49.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.08  LOG S -6.41 
Polar Surface Area 49.77 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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