2-methyl-2H,3H,4H-1$l^{6},5,2-thieno[2,3-e][1$l^{6},2]thiazine-1,1,4-trione|2-methyl-3H-1$l^{6},5,2-thieno[2,3-e][1$l^{6},2]thiazine-1,1,4-trione|2-Methyl-2,3-dihydro-4H-thieno[2,3-e][1,2]thiazin-4-...

General Information

Structure

Molecular Formula

C₇H₇NO₃S₂

Molecular Mass

217.26538

Exact Mass

216.98673509

Charge

InChI

InChI=1S/C7H7NO3S2/c1-8-4-5(9)7-6(2-3-12-7)13(8,10)11/h2-3H,4H2,1H3

InChIKey

UIDYUFNUOPFKKK-UHFFFAOYSA-N

Canonic Smiles

O=C1CN(C)S(=O)(=O)c2c1scc2

Isomeric Smiles

s1ccc2c1C(=O)CN(S2(=O)=O)C

Calculated Properties

JChem

Acid pKa

4.141984

H Acceptors

H Donor

LogD (pH = 5.5)

-1.1648471

LogD (pH = 7.4)

-2.5189216

Log P

0.19848663

Molar Refractivity

48.7429

Polarizability

19.308464

Polar Surface Area

54.45

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

2-Methyl-2,3-dihydro-4H-thieno[2,3-e][1,2]thiazin-4-one 1,1-dioxide

IUPAC Traditional name

2-methyl-3H-1$l^{6},5,2-thieno[2,3-e][1$l^{6},2]thiazine-1,1,4-trione

IUPAC name

2-methyl-2H,3H,4H-1$l^{6},5,2-thieno[2,3-e][1$l^{6},2]thiazine-1,1,4-trione

Names and Identifiers

Registration numbers

PubChem CID

16767506

PubChem SID

160997505

MDL Number

MFCD10037599

Registration numbers

Properties

Safety Information

Storage Warning

IRRITANT

MSDS Link

Download link

TSCA Listed

false

Properties

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

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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

• Safety Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:34198