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122305-66-2 molecular structure
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2-{[(4-chlorophenyl)methyl]sulfanyl}propanoic acid

ChemBase ID: 312147
Molecular Formular: C10H11ClO2S
Molecular Mass: 230.71114
Monoisotopic Mass: 230.01682827
SMILES and InChIs

SMILES:
C(=O)(C(SCc1ccc(Cl)cc1)C)O
Canonical SMILES:
CC(C(=O)O)SCc1ccc(cc1)Cl
InChI:
InChI=1S/C10H11ClO2S/c1-7(10(12)13)14-6-8-2-4-9(11)5-3-8/h2-5,7H,6H2,1H3,(H,12,13)
InChIKey:
KUNWCLBBXUZVJX-UHFFFAOYSA-N

Cite this record

CBID:312147 http://www.chembase.cn/molecule-312147.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(4-chlorophenyl)methyl]sulfanyl}propanoic acid
IUPAC Traditional name
2-{[(4-chlorophenyl)methyl]sulfanyl}propanoic acid
Synonyms
2-[(4-chlorobenzyl)thio]propanoic acid
CAS Number
122305-66-2
MDL Number
MFCD04070622

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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) 1.6283573  LogD (pH = 7.4) -0.0020811069 
Log P 3.183733  Molar Refractivity 59.0844 cm3
Polarizability 23.15555 Å3 Polar Surface Area 37.3 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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