2-sulfanyl-4,5-dihydro-1H-imidazole-4,5-diol|2-mercapto-4,5-dihydro-1H-imidazole-4,5-diol|2-sulfanyl-4,5-dihydro-1H-imidazole-4,5-diol

General Information

Structure

Molecular Formula

C₃H₆N₂O₂S

Molecular Mass

134.15694

Exact Mass

134.01499844

Charge

InChI

InChI=1S/C3H6N2O2S/c6-1-2(7)5-3(8)4-1/h1-2,6-7H,(H2,4,5,8)

InChIKey

HVXHULQXOUOVJM-UHFFFAOYSA-N

Canonic Smiles

SC1=NC(C(N1)O)O

Isomeric Smiles

N1=C(NC(C1O)O)S

Calculated Properties

JChem

Acid pKa

6.836727

H Acceptors

H Donor

LogD (pH = 5.5)

-0.39036924

LogD (pH = 7.4)

-0.938971

Log P

-0.37223607

Molar Refractivity

29.6755

Polarizability

11.843564

Polar Surface Area

64.85

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

2-mercapto-4,5-dihydro-1H-imidazole-4,5-diol

IUPAC Traditional name

2-sulfanyl-4,5-dihydro-1H-imidazole-4,5-diol

IUPAC name

2-sulfanyl-4,5-dihydro-1H-imidazole-4,5-diol

Names and Identifiers

Registration numbers

PubChem SID

162214802

PubChem CID

2771893

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:120449