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2120-82-3 molecular structure
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dichloro-1,2-thiazole-4-carbonitrile

ChemBase ID: 258847
Molecular Formular: C4Cl2N2S
Molecular Mass: 179.0272
Monoisotopic Mass: 177.91592437
SMILES and InChIs

SMILES:
c1(c(snc1Cl)Cl)C#N
Canonical SMILES:
N#Cc1c(Cl)nsc1Cl
InChI:
InChI=1S/C4Cl2N2S/c5-3-2(1-7)4(6)9-8-3
InChIKey:
RUNARDFVMLWILC-UHFFFAOYSA-N

Cite this record

CBID:258847 http://www.chembase.cn/molecule-258847.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dichloro-1,2-thiazole-4-carbonitrile
IUPAC Traditional name
dichloro-1,2-thiazole-4-carbonitrile
Synonyms
3,5-dichloro-1,2-thiazole-4-carbonitrile
3,5-Dichloroisothiazole-4-carbonitrile
CAS Number
2120-82-3
MDL Number
MFCD00227538
PubChem SID
164314757
PubChem CID
305706

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 305706 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3932178  LogD (pH = 7.4) 2.393218 
Log P 2.393218  Molar Refractivity 37.5514 cm3
Polarizability 14.124092 Å3 Polar Surface Area 36.68 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
64 - 66°C expand Show data source
Hydrophobicity(logP)
1.634 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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