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383131-87-1 molecular structure
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5-(oxolan-2-yl)-1,3,4-thiadiazol-2-amine

ChemBase ID: 113400
Molecular Formular: C6H9N3OS
Molecular Mass: 171.22016
Monoisotopic Mass: 171.04663292
SMILES and InChIs

SMILES:
s1c(nnc1N)C1OCCC1
Canonical SMILES:
Nc1nnc(s1)C1CCCO1
InChI:
InChI=1S/C6H9N3OS/c7-6-9-8-5(11-6)4-2-1-3-10-4/h4H,1-3H2,(H2,7,9)
InChIKey:
OPDRNIZRTJOIEJ-UHFFFAOYSA-N

Cite this record

CBID:113400 http://www.chembase.cn/molecule-113400.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(oxolan-2-yl)-1,3,4-thiadiazol-2-amine
IUPAC Traditional name
5-(oxolan-2-yl)-1,3,4-thiadiazol-2-amine
Synonyms
5-(tetrahydro-2-furanyl)-1,3,4-thiadiazol-2-amine
5-(tetrahydrofuran-2-yl)-1,3,4-thiadiazol-2-amine
5-(Tetrahydro-furan-2-yl)-[1,3,4]thiadiazol-2-ylamine
CAS Number
383131-87-1
MDL Number
MFCD02663880
PubChem SID
162098549
PubChem CID
4085892

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4085892 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.084129  H Acceptors
H Donor LogD (pH = 5.5) 0.17031127 
LogD (pH = 7.4) 0.17031279  Log P 0.1703129 
Molar Refractivity 43.7433 cm3 Polarizability 15.812176 Å3
Polar Surface Area 61.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
-0.482 expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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