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881-38-9 molecular structure
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3-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)-1λ6-thiolane-1,1-dione

ChemBase ID: 232559
Molecular Formular: C8H12N2O3S
Molecular Mass: 216.25748
Monoisotopic Mass: 216.05686325
SMILES and InChIs

SMILES:
N1(C(=O)CC(=N1)C)C1CS(=O)(=O)CC1
Canonical SMILES:
CC1=NN(C(=O)C1)C1CCS(=O)(=O)C1
InChI:
InChI=1S/C8H12N2O3S/c1-6-4-8(11)10(9-6)7-2-3-14(12,13)5-7/h7H,2-5H2,1H3
InChIKey:
RXNSNOWZALAJQI-UHFFFAOYSA-N

Cite this record

CBID:232559 http://www.chembase.cn/molecule-232559.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)-1λ6-thiolane-1,1-dione
IUPAC Traditional name
3-(3-methyl-5-oxo-4H-pyrazol-1-yl)-1λ6-thiolane-1,1-dione
Synonyms
2-(1,1-dioxidotetrahydrothien-3-yl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one
CAS Number
881-38-9
MDL Number
MFCD02695541
PubChem SID
164288469
PubChem CID
3821901

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-06886 external link Add to cart Please log in.
Data Source Data ID
PubChem 3821901 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.816765  H Acceptors
H Donor LogD (pH = 5.5) -1.3511808 
LogD (pH = 7.4) -1.3511759  Log P -1.3511742 
Molar Refractivity 50.2659 cm3 Polarizability 20.240854 Å3
Polar Surface Area 66.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
185 - 187°C expand Show data source
Hydrophobicity(logP)
-2.086 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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