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309283-44-1 molecular structure
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2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-cyclopropylethan-1-one

ChemBase ID: 12656
Molecular Formular: C7H9N3OS2
Molecular Mass: 215.29586
Monoisotopic Mass: 215.01870392
SMILES and InChIs

SMILES:
n1nc(sc1SCC(=O)C1CC1)N
Canonical SMILES:
O=C(C1CC1)CSc1nnc(s1)N
InChI:
InChI=1S/C7H9N3OS2/c8-6-9-10-7(13-6)12-3-5(11)4-1-2-4/h4H,1-3H2,(H2,8,9)
InChIKey:
YZCTXNOTTHVMPI-UHFFFAOYSA-N

Cite this record

CBID:12656 http://www.chembase.cn/molecule-12656.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-cyclopropylethan-1-one
IUPAC Traditional name
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-cyclopropylethanone
Synonyms
2-(5-Amino-[1,3,4]thiadiazol-2-ylsulfanyl)-1-cyclopropyl-ethanone
2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-1-cyclopropylethanone
CAS Number
309283-44-1
MDL Number
MFCD01626993
PubChem SID
160975963
PubChem CID
755197

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 755197 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.457118  H Acceptors
H Donor LogD (pH = 5.5) 1.1921526 
LogD (pH = 7.4) 1.1921542  Log P 1.1921543 
Molar Refractivity 54.9776 cm3 Polarizability 20.107996 Å3
Polar Surface Area 68.87 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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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