3-[(4-aminophenyl)amino]-4-hydroxy-1λ<sup>6</sup>-thiolane-1,1-dione hydrochloride|3-[(4-aminophenyl)amino]-4-hydroxy-1λ<sup>6</sup>-thiolane-1,1-dione hydrochloride|3-((4-aminophenyl)amino)-4-hyd...

General Information

Structure

Molecular Formula

C₁₀H₁₅ClN₂O₃S

Molecular Mass

278.7557

Exact Mass

278.04919103

Charge

InChI

InChI=1S/C10H14N2O3S.ClH/c11-7-1-3-8(4-2-7)12-9-5-16(14,15)6-10(9)13;/h1-4,9-10,12-13H,5-6,11H2;1H

InChIKey

FTVDAJLPOANSRN-UHFFFAOYSA-N

Canonic Smiles

OC1CS(=O)(=O)CC1Nc1ccc(cc1)N.Cl

Isomeric Smiles

S1(=O)(=O)CC(C(C1)O)Nc1ccc(N)cc1.Cl

Calculated Properties

JChem

Acid pKa

13.70899

H Acceptors

H Donor

LogD (pH = 5.5)

-1.7488089

LogD (pH = 7.4)

-1.3032212

Log P

-1.2931131

Molar Refractivity

62.1867

Polarizability

24.09122

Polar Surface Area

92.42

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

3-[(4-aminophenyl)amino]-4-hydroxy-1λ⁶-thiolane-1,1-dione hydrochloride

IUPAC Traditional name

3-[(4-aminophenyl)amino]-4-hydroxy-1λ⁶-thiolane-1,1-dione hydrochloride

Synonyms

3-((4-aminophenyl)amino)-4-hydroxytetrahydrothiophene 1,1-dioxide hydrochloride

Names and Identifiers

Registration numbers

PubChem CID

45598450

PubChem SID

162217577

Registration numbers

Properties

Product Information

Salt Data

HCl

Properties

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:123224