CAS 302581-36-8|4-(2-Hydroxyethylamino)-1,1-dioxotetrahydro-1-lambda*6*-thiophen-3-ol|3-hydroxy-4-[(2-hydroxyethyl)amino]-1$l^{6}-thiolane-1,1-dione|3-hydroxy-4-[(2-hydroxyethyl)amino]-1$l^{6}-thiol...

General Information

Structure

Molecular Formula

C₆H₁₃NO₄S

Molecular Mass

195.23672

Exact Mass

195.0565289

Charge

InChI

InChI=1S/C6H13NO4S/c8-2-1-7-5-3-12(10,11)4-6(5)9/h5-9H,1-4H2

InChIKey

NAEPTSKEUROVQX-UHFFFAOYSA-N

Canonic Smiles

OCCNC1CS(=O)(=O)CC1O

Isomeric Smiles

S1(=O)(=O)CC(C(C1)O)NCCO

Calculated Properties

JChem

Acid pKa

13.714936

H Acceptors

H Donor

LogD (pH = 5.5)

-4.9206104

LogD (pH = 7.4)

-3.2422206

Log P

-2.7931914

Molar Refractivity

42.2202

Polarizability

18.13286

Polar Surface Area

86.63

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

3-hydroxy-4-[(2-hydroxyethyl)amino]-1$l^{6}-thiolane-1,1-dione 3-hydroxy-4-[(2-hydroxyethyl)amino]-1λ⁶-thiolane-1,1-dione

Synonyms

4-(2-Hydroxyethylamino)-1,1-dioxotetrahydro-1-lambda*6*-thiophen-3-ol4-(2-Hydroxy-ethylamino)-1,1-dioxo-tetrahydro-146-thiophen-3-ol4-[(2-Hydroxyethyl)amino]tetrahydrothiophene-3-ol 1,1-dioxide hydrochloride4-[(2-Hydroxyethyl)amino]tetrahydrothiophene-3-ol 1,1-dioxide4-[(2-hydroxyethyl)amino]tetrahydrothiophene-3-ol 1,1-dioxide3-hydroxy-4-[(2-hydroxyethyl)amino]-1$l^{6}-thiolane-1,1-dione

IUPAC Traditional name

3-hydroxy-4-[(2-hydroxyethyl)amino]-1$l^{6}-thiolane-1,1-dione 3-hydroxy-4-[(2-hydroxyethyl)amino]-1λ⁶-thiolane-1,1-dione

Names and Identifiers

Registration numbers

PubChem CID

3093516

PubChem SID

160974108

MDL Number

MFCD00456574MFCD09033833

CAS Number

302581-36-8

Registration numbers

Properties

Safety Information

Storage Warning

IRRITANT

TSCA Listed

false

MSDS Link

Download link

Physical Property

Partition Coefficient

-2.439

-1.345

Hydrophobicity(logP)

-2.088

Melting Point

115 - 117°C

Product Information

Purity

95+%

95%

Salt Data

HCl

Empirical Formula (Hill Notation)

C6H13NO4S

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Sigma Aldrich

CBR00554

Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Legal Information
Product of ChemBridge Corp.

Molecule Details

References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Names and Identifiers

IUPAC name

3-hydroxy-4-[(2-hydroxyethyl)amino]-1$l^{6}-thiolane-1,1-dione 3-hydroxy-4-[(2-hydroxyethyl)amino]-1λ⁶-thiolane-1,1-dione

Synonyms

IUPAC Traditional name

3-hydroxy-4-[(2-hydroxyethyl)amino]-1$l^{6}-thiolane-1,1-dione 3-hydroxy-4-[(2-hydroxyethyl)amino]-1λ⁶-thiolane-1,1-dione

Registration numbers

PubChem CID

3093516

PubChem SID

160974108

MDL Number

MFCD00456574MFCD09033833

CAS Number

302581-36-8

Properties

Safety Information

Storage Warning

IRRITANT

TSCA Listed

false

MSDS Link

Download link

Physical Property

Partition Coefficient

-2.439

-1.345

Hydrophobicity(logP)

-2.088

Melting Point

115 - 117°C

Product Information

Purity

95+%

95%

Salt Data

HCl

Empirical Formula (Hill Notation)

C6H13NO4S

Molecule Details

Sigma Aldrich

CBR00554

References

PubChem Literature

No Data Available

Click here to submit data

Bioactivity

PubChem BioAssay

Molecule

ID:10801