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MFCD00173577 molecular structure
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4-phenyl-1,2,3-thiadiazole-5-thiol

ChemBase ID: 41012
Molecular Formular: C8H6N2S2
Molecular Mass: 194.27664
Monoisotopic Mass: 193.9972402
SMILES and InChIs

SMILES:
c1(c(snn1)S)c1ccccc1
Canonical SMILES:
Sc1snnc1c1ccccc1
InChI:
InChI=1S/C8H6N2S2/c11-8-7(9-10-12-8)6-4-2-1-3-5-6/h1-5,11H
InChIKey:
LGKVSIKXYCERCE-UHFFFAOYSA-N

Cite this record

CBID:41012 http://www.chembase.cn/molecule-41012.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-phenyl-1,2,3-thiadiazole-5-thiol
IUPAC Traditional name
4-phenyl-1,2,3-thiadiazole-5-thiol
Synonyms
4-Phenyl-1,2,3-thiadiazol-5-ylhydrosulfide
MDL Number
MFCD00173577
PubChem SID
162045775
PubChem CID
2763755

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763755 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.251533  H Acceptors
H Donor LogD (pH = 5.5) 2.4393892 
LogD (pH = 7.4) 1.500338  Log P 2.8542624 
Molar Refractivity 52.2899 cm3 Polarizability 21.272348 Å3
Polar Surface Area 25.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
80 - 82 °C expand Show data source
80-82°C expand Show data source
Storage Warning
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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