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6336-51-2 molecular structure
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3-phenyl-5-(potassiosulfanyl)-2,3-dihydro-1,3,4-thiadiazole-2-thione

ChemBase ID: 79925
Molecular Formular: C8H5KN2S3
Molecular Mass: 264.432
Monoisotopic Mass: 263.92519285
SMILES and InChIs

SMILES:
n1(c2ccccc2)c(=S)sc(n1)S[K]
Canonical SMILES:
[K]Sc1sc(=S)n(n1)c1ccccc1
InChI:
InChI=1S/C8H6N2S3.K/c11-7-9-10(8(12)13-7)6-4-2-1-3-5-6;/h1-5H,(H,9,11);/q;+1/p-1
InChIKey:
QSKDCVGFAPHSHX-UHFFFAOYSA-M

Cite this record

CBID:79925 http://www.chembase.cn/molecule-79925.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-phenyl-5-(potassiosulfanyl)-2,3-dihydro-1,3,4-thiadiazole-2-thione
IUPAC Traditional name
3-phenyl-5-(potassiosulfanyl)-1,3,4-thiadiazole-2-thione
Synonyms
2-Mercapto-4-phenyl-1,3,4-thiadiazolyl-5-thione
5-Mercapto-3-phenyl-1,3,4-thiodiazole-2(3H)-thione potassium salt
Bismuthiol II
5-巯基-3-苯基-1,3,4-噻二唑-2(3H)-硫酮 钾盐
铋试剂 II
CAS Number
6336-51-2
EC Number
228-718-1
MDL Number
MFCD00014092
PubChem SID
162044688
PubChem CID
2775614

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2775614 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7215  LogD (pH = 7.4) 2.7215 
Log P 2.7215  Molar Refractivity 62.6945 cm3
Polarizability 26.936993 Å3 Polar Surface Area 15.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
242-246 °C (dec.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥99.0% expand Show data source
Grade
for spectrophotometric det. (of Bi, Te, Se) expand Show data source
Impurities
≤8.0% water expand Show data source
Empirical Formula (Hill Notation)
C8H5KN2S3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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