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53918-05-1 molecular structure
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5-(prop-2-yn-1-ylsulfanyl)-1,3,4-thiadiazol-2-amine

ChemBase ID: 44183
Molecular Formular: C5H5N3S2
Molecular Mass: 171.2433
Monoisotopic Mass: 170.99248918
SMILES and InChIs

SMILES:
s1c(nnc1N)SCC#C
Canonical SMILES:
Nc1nnc(s1)SCC#C
InChI:
InChI=1S/C5H5N3S2/c1-2-3-9-5-8-7-4(6)10-5/h1H,3H2,(H2,6,7)
InChIKey:
SJSZAQLZKIYESE-UHFFFAOYSA-N

Cite this record

CBID:44183 http://www.chembase.cn/molecule-44183.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(prop-2-yn-1-ylsulfanyl)-1,3,4-thiadiazol-2-amine
IUPAC Traditional name
5-(prop-2-yn-1-ylsulfanyl)-1,3,4-thiadiazol-2-amine
Synonyms
5-(2-Propynylsulfanyl)-1,3,4-thiadiazol-2-ylamine
2-Amino-5-(propynylthio)-1,3,4-thiadiazole
5-(Propyn-3-ylthio)-1,3,4-thiadiazol-2-amine
5-(prop-2-yn-1-ylthio)-1,3,4-thiadiazol-2-amine
CAS Number
53918-05-1
MDL Number
MFCD00175753
PubChem SID
162048946
PubChem CID
2063261

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.432519  H Acceptors
H Donor LogD (pH = 5.5) 1.0403866 
LogD (pH = 7.4) 1.0403881  Log P 1.0403882 
Molar Refractivity 45.4245 cm3 Polarizability 15.950693 Å3
Polar Surface Area 51.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
134 - 136 °C expand Show data source
134-136°C expand Show data source
Partition Coefficient
2.605 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
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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