1-(prop-2-en-1-yl)-2-sulfanyl-1H,3aH,4H,6H,6aH-5λ<sup>6</sup>,1,3-[1λ<sup>6</sup>]thieno[3,4-d]imidazole-5,5-dione|1-allyl-2-mercapto-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole 5,5-dioxide|1-(...

General Information

Structure

Molecular Formula

C₈H₁₂N₂O₂S₂

Molecular Mass

232.32308

Exact Mass

232.03401963

Charge

InChI

InChI=1S/C8H12N2O2S2/c1-2-3-10-7-5-14(11,12)4-6(7)9-8(10)13/h2,6-7H,1,3-5H2,(H,9,13)

InChIKey

IFBZULMCGJIHQY-UHFFFAOYSA-N

Canonic Smiles

C=CCN1C2CS(=O)(=O)CC2N=C1S

Isomeric Smiles

S1(=O)(=O)CC2N(C(=NC2C1)S)CC=C

Calculated Properties

JChem

Acid pKa

7.052298

H Acceptors

H Donor

LogD (pH = 5.5)

-0.21239045

LogD (pH = 7.4)

-0.032085788

Log P

0.16267113

Molar Refractivity

57.0153

Polarizability

22.93823

Polar Surface Area

49.74

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

1-(prop-2-en-1-yl)-2-sulfanyl-1H,3aH,4H,6H,6aH-5λ⁶,1,3-[1λ⁶]thieno[3,4-d]imidazole-5,5-dione

Synonyms

1-allyl-2-mercapto-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole 5,5-dioxide

IUPAC Traditional name

1-(prop-2-en-1-yl)-2-sulfanyl-3aH,4H,6H,6aH-5λ⁶,1,3-[1λ⁶]thieno[3,4-d]imidazole-5,5-dione

Names and Identifiers

Registration numbers

PubChem SID

162216435

PubChem CID

3785275

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

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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:122082