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MFCD00663347 molecular structure
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2-[4-(1,3-dithiolan-2-yl)phenoxy]-N'-hydroxyethanimidamide

ChemBase ID: 73744
Molecular Formular: C11H14N2O2S2
Molecular Mass: 270.37106
Monoisotopic Mass: 270.0496697
SMILES and InChIs

SMILES:
S1CCSC1c1ccc(cc1)OC/C(=N/O)/N
Canonical SMILES:
O/N=C(/COc1ccc(cc1)C1SCCS1)\N
InChI:
InChI=1S/C11H14N2O2S2/c12-10(13-14)7-15-9-3-1-8(2-4-9)11-16-5-6-17-11/h1-4,11,14H,5-7H2,(H2,12,13)
InChIKey:
GEOIYFLEWGZJBK-UHFFFAOYSA-N

Cite this record

CBID:73744 http://www.chembase.cn/molecule-73744.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(1,3-dithiolan-2-yl)phenoxy]-N'-hydroxyethanimidamide
IUPAC Traditional name
2-[4-(1,3-dithiolan-2-yl)phenoxy]-N'-hydroxyethanimidamide
Synonyms
2-[4-(1,3-Dithiolan-2-yl)phenoxy]acetamidoxime
MDL Number
MFCD00663347
PubChem SID
162038663
PubChem CID
9580373

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR018627 external link Add to cart Please log in.
Data Source Data ID
PubChem 9580373 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.228668  H Acceptors
H Donor LogD (pH = 5.5) 1.6185192 
LogD (pH = 7.4) 1.6131017  Log P 1.6195105 
Molar Refractivity 72.2552 cm3 Polarizability 28.178537 Å3
Polar Surface Area 67.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
113-115°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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