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MFCD07391722 molecular structure
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5-[2-(3-methoxyphenoxy)ethyl]-1,3,4-thiadiazol-2-amine

ChemBase ID: 16851
Molecular Formular: C11H13N3O2S
Molecular Mass: 251.30482
Monoisotopic Mass: 251.07284767
SMILES and InChIs

SMILES:
c1(cc(ccc1)OC)OCCc1nnc(s1)N
Canonical SMILES:
COc1cccc(c1)OCCc1nnc(s1)N
InChI:
InChI=1S/C11H13N3O2S/c1-15-8-3-2-4-9(7-8)16-6-5-10-13-14-11(12)17-10/h2-4,7H,5-6H2,1H3,(H2,12,14)
InChIKey:
YMWTVIPFTLZFOC-UHFFFAOYSA-N

Cite this record

CBID:16851 http://www.chembase.cn/molecule-16851.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[2-(3-methoxyphenoxy)ethyl]-1,3,4-thiadiazol-2-amine
IUPAC Traditional name
5-[2-(3-methoxyphenoxy)ethyl]-1,3,4-thiadiazol-2-amine
Synonyms
5-[2-(3-Methoxy-phenoxy)-ethyl]-[1,3,4]-thiadiazol-2-ylamine
MDL Number
MFCD07391722
PubChem SID
160980158
PubChem CID
6487526

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
018851 external link Add to cart Please log in.
Data Source Data ID
PubChem 6487526 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 14.907805  H Acceptors
H Donor LogD (pH = 5.5) 1.3229089 
LogD (pH = 7.4) 1.3229254  Log P 1.3229257 
Molar Refractivity 67.1283 cm3 Polarizability 24.817816 Å3
Polar Surface Area 70.26 Å2

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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