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16563-14-7 molecular structure
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4-oxothiolane-3-carbonitrile

ChemBase ID: 53283
Molecular Formular: C5H5NOS
Molecular Mass: 127.1643
Monoisotopic Mass: 127.00918479
SMILES and InChIs

SMILES:
C1C(=O)C(CS1)C#N
Canonical SMILES:
C1SCC(=O)C1C#N
InChI:
InChI=1S/C5H5NOS/c6-1-4-2-8-3-5(4)7/h4H,2-3H2
InChIKey:
OHPSBDAUCJNDHP-UHFFFAOYSA-N

Cite this record

CBID:53283 http://www.chembase.cn/molecule-53283.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-oxothiolane-3-carbonitrile
IUPAC Traditional name
4-oxothiolane-3-carbonitrile
Synonyms
4-Cyano-3-tetrahydrothiophenone
4-oxotetrahydrothiophene-3-carbonitrile
CAS Number
16563-14-7
MDL Number
MFCD00059049
PubChem SID
162058046
PubChem CID
326676

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 326676 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.7754183  H Acceptors
H Donor LogD (pH = 5.5) 0.32487118 
LogD (pH = 7.4) -0.34917113  Log P 0.347046 
Molar Refractivity 32.1355 cm3 Polarizability 12.227168 Å3
Polar Surface Area 40.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
-0.52 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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