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2703-13-1 molecular structure
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ethyl 4-(methylsulfanyl)phenyl methyl(sulfanylidene)phosphonite

ChemBase ID: 126042
Molecular Formular: C10H15O2PS2
Molecular Mass: 262.328661
Monoisotopic Mass: 262.02510835
SMILES and InChIs

SMILES:
S=P(Oc1ccc(SC)cc1)(OCC)C
Canonical SMILES:
CCOP(=S)(Oc1ccc(cc1)SC)C
InChI:
InChI=1S/C10H15O2PS2/c1-4-11-13(2,14)12-9-5-7-10(15-3)8-6-9/h5-8H,4H2,1-3H3
InChIKey:
LUCDVNXIIQYRLZ-UHFFFAOYSA-N

Cite this record

CBID:126042 http://www.chembase.cn/molecule-126042.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-(methylsulfanyl)phenyl methyl(sulfanylidene)phosphonite
IUPAC Traditional name
ethyl 4-(methylsulfanyl)phenyl methyl(sulfanylidene)phosphonite
Synonyms
ENT 25,612
Phosphonothioic acid, methyl-, O-ethyl O-(4-(methylthio)phenyl) ester
BAY 29952
CAS Number
2703-13-1
PubChem SID
162220383
PubChem CID
17612
Chemspider ID
16651
Wikipedia Title
BAY_29952

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.362313  LogD (pH = 7.4) 3.362313 
Log P 3.362313  Molar Refractivity 71.4186 cm3
Polarizability 28.7683 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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