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137571-38-1 molecular structure
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methyl 3-[(phenylsulfanyl)methyl]benzoate

ChemBase ID: 101624
Molecular Formular: C15H14O2S
Molecular Mass: 258.33546
Monoisotopic Mass: 258.07145069
SMILES and InChIs

SMILES:
C(=O)(c1cc(CSc2ccccc2)ccc1)OC
Canonical SMILES:
COC(=O)c1cccc(c1)CSc1ccccc1
InChI:
InChI=1S/C15H14O2S/c1-17-15(16)13-7-5-6-12(10-13)11-18-14-8-3-2-4-9-14/h2-10H,11H2,1H3
InChIKey:
URECULOMFFFPEL-UHFFFAOYSA-N

Cite this record

CBID:101624 http://www.chembase.cn/molecule-101624.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-[(phenylsulfanyl)methyl]benzoate
IUPAC Traditional name
methyl 3-[(phenylsulfanyl)methyl]benzoate
Synonyms
methyl 3-[(phenylthio)methyl]benzoate
CAS Number
137571-38-1
MDL Number
MFCD09966166
PubChem SID
162088230
PubChem CID
15664721

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Maybridge
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Data Source Data ID
PubChem 15664721 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.225635  LogD (pH = 7.4) 4.225635 
Log P 4.225635  Molar Refractivity 75.504 cm3
Polarizability 29.232937 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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