CAS 59337-94-9|2H,3H-1$l^{6},4,2-thieno[2,3-d][1$l^{6},2]thiazole-1,1,3-trione|Thieno[2,3-d]isothiazol-3(2H)-one 1,1-dioxide|2H-1$l^{6},4,2-thieno[2,3-d][1$l^{6},2]thiazole-1,1,3-trione|2H-1λ<sup>6...

General Information

Structure

Molecular Formula

C₅H₃NO₃S₂

Molecular Mass

189.21222

Exact Mass

188.95543496

Charge

InChI

InChI=1S/C5H3NO3S2/c7-5-4-3(1-2-10-4)11(8,9)6-5/h1-2H,(H,6,7)

InChIKey

XVCRMQNYJBQTPD-UHFFFAOYSA-N

Canonic Smiles

O=C1NS(=O)(=O)c2c1scc2

Isomeric Smiles

s1ccc2c1C(=O)NS2(=O)=O

Calculated Properties

JChem

Acid pKa

1.666366

H Acceptors

H Donor

LogD (pH = 5.5)

-0.41952783

LogD (pH = 7.4)

-0.5786406

Log P

0.36169487

Molar Refractivity

39.2842

Polarizability

15.519419

Polar Surface Area

63.24

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

2H-1$l^{6},4,2-thieno[2,3-d][1$l^{6},2]thiazole-1,1,3-trione 2H-1λ⁶-thieno[2,3-d][1,2]thiazole-1,1,3-trione

Synonyms

Thieno[2,3-d]isothiazol-3(2H)-one 1,1-dioxide

IUPAC name

2H,3H-1$l^{6},4,2-thieno[2,3-d][1$l^{6},2]thiazole-1,1,3-trione 2H,3H-1λ⁶-thieno[2,3-d][1,2]thiazole-1,1,3-trione

Names and Identifiers

Registration numbers

CAS Number

PubChem CID

PubChem SID

MDL Number

Registration numbers

Properties

Safety Information

MSDS Link

Download link

Storage Warning

IRRITANT

TSCA Listed

false

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

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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

• IUPAC Traditional name

• Synonyms

• IUPAC name

Registration numbers

• CAS Number

• PubChem CID

• PubChem SID

• MDL Number

• Safety Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:58646