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25742-12-5 molecular structure
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1,3-thiazole-5-carbonitrile

ChemBase ID: 67250
Molecular Formular: C4H2N2S
Molecular Mass: 110.13708
Monoisotopic Mass: 109.99386907
SMILES and InChIs

SMILES:
s1cncc1C#N
Canonical SMILES:
c1ncsc1C#N
InChI:
InChI=1S/C4H2N2S/c5-1-4-2-6-3-7-4/h2-3H
InChIKey:
XWXPRCDFFCVMNT-UHFFFAOYSA-N

Cite this record

CBID:67250 http://www.chembase.cn/molecule-67250.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-thiazole-5-carbonitrile
IUPAC Traditional name
1,3-thiazole-5-carbonitrile
Synonyms
1,3-thiazole-5-carbonitrile
5-Cyanothiazole
CAS Number
25742-12-5
MDL Number
MFCD06797206
PubChem SID
162032986
PubChem CID
21624949

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.6205729  LogD (pH = 7.4) 0.6205742 
Log P 0.6205742  Molar Refractivity 26.7721 cm3
Polarizability 10.005291 Å3 Polar Surface Area 36.68 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
51 - 53°C expand Show data source
Hydrophobicity(logP)
0.085 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
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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