CAS 175204-51-0|4-(1,3-dithiolan-2-yl)-N'-hydroxybenzenecarboximidamide 95%|4-(1,3-dithiolan-2-yl)-N'-hydroxybenzenecarboximidamide|4-(1,3-dithiolan-2-yl)-N'-hydroxybenzene-1-carboximidamide|(Z)-4-(...

General Information

Structure

Molecular Formula

C₁₀H₁₂N₂OS₂

Molecular Mass

240.34508

Exact Mass

240.03910501

Charge

InChI

InChI=1S/C10H12N2OS2/c11-9(12-13)7-1-3-8(4-2-7)10-14-5-6-15-10/h1-4,10,13H,5-6H2,(H2,11,12)

InChIKey

AXEYECLLPRETIK-UHFFFAOYSA-N

Canonic Smiles

O/N=C(/c1ccc(cc1)C1SCCS1)\N

Isomeric Smiles

S1C(c2ccc(cc2)/C(=N/O)/N)SCC1

Calculated Properties

JChem

Acid pKa

9.78668

H Acceptors

H Donor

LogD (pH = 5.5)

1.8365704

LogD (pH = 7.4)

1.9529372

Log P

1.9567814

Molar Refractivity

66.9636

Polarizability

25.634579

Polar Surface Area

58.61

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

4-(1,3-dithiolan-2-yl)-N'-hydroxybenzenecarboximidamide 95%4-(1,3-dithiolan-2-yl)-N'-hydroxybenzenecarboximidamide

IUPAC Traditional name

4-(1,3-dithiolan-2-yl)-N'-hydroxybenzenecarboximidamide (Z)-4-(1,3-dithiolan-2-yl)-N'-hydroxybenzene-1-carboximidamide

IUPAC name

4-(1,3-dithiolan-2-yl)-N'-hydroxybenzene-1-carboximidamide (Z)-4-(1,3-dithiolan-2-yl)-N'-hydroxybenzene-1-carboximidamide

Names and Identifiers

Registration numbers

PubChem CID

PubChem SID

MDL Number

CAS Number

Registration numbers

Properties

Physical Property

Melting Point

150-152°C

Safety Information

Storage Warning

Irritant

Product Information

Purity

95%

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

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General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Commercial Catalog

• Academic Data

Names and Identifiers

• Synonyms

• IUPAC Traditional name

• IUPAC name

Registration numbers

• PubChem CID

• PubChem SID

• MDL Number

• CAS Number

Properties

• Physical Property

• Safety Information

• Product Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:84418