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27280-97-3 molecular structure
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3-(5-amino-3-methyl-1H-pyrazol-1-yl)-1λ6-thiolane-1,1-dione

ChemBase ID: 114033
Molecular Formular: C8H13N3O2S
Molecular Mass: 215.27272
Monoisotopic Mass: 215.07284767
SMILES and InChIs

SMILES:
n1(c(cc(n1)C)N)C1CS(=O)(=O)CC1
Canonical SMILES:
Cc1nn(c(c1)N)C1CCS(=O)(=O)C1
InChI:
InChI=1S/C8H13N3O2S/c1-6-4-8(9)11(10-6)7-2-3-14(12,13)5-7/h4,7H,2-3,5,9H2,1H3
InChIKey:
JAHOJHPUWJXETC-UHFFFAOYSA-N

Cite this record

CBID:114033 http://www.chembase.cn/molecule-114033.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(5-amino-3-methyl-1H-pyrazol-1-yl)-1λ6-thiolane-1,1-dione
IUPAC Traditional name
3-(5-amino-3-methylpyrazol-1-yl)-1λ6-thiolane-1,1-dione
Synonyms
1-(1,1-Dioxidotetrahydro-3-thienyl)-3-methyl-1H-pyrazol-5-amine
3-(5-amino-3-methyl-1H-pyrazol-1-yl)tetrahydrothiophene 1,1-dioxide
1-(1,1-dioxidotetrahydrothien-3-yl)-3-methyl-1H-pyrazol-5-amine
CAS Number
27280-97-3
MDL Number
MFCD05668167
PubChem SID
162099011
PubChem CID
2772275

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.4522778  LogD (pH = 7.4) -1.4274018 
Log P -1.4270753  Molar Refractivity 64.0576 cm3
Polarizability 20.91814 Å3 Polar Surface Area 77.98 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
215 - 217°C expand Show data source
Partition Coefficient
-0.717 expand Show data source
Hydrophobicity(logP)
-1.843 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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