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302581-36-8 molecular structure
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3-hydroxy-4-[(2-hydroxyethyl)amino]-1$l^{6}-thiolane-1,1-dione

ChemBase ID: 10801
Molecular Formular: C6H13NO4S
Molecular Mass: 195.23672
Monoisotopic Mass: 195.0565289
SMILES and InChIs

SMILES:
S1(=O)(=O)CC(C(C1)O)NCCO
Canonical SMILES:
OCCNC1CS(=O)(=O)CC1O
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

Cite this record

CBID:10801 http://www.chembase.cn/molecule-10801.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-hydroxy-4-[(2-hydroxyethyl)amino]-1$l^{6}-thiolane-1,1-dione
3-hydroxy-4-[(2-hydroxyethyl)amino]-1λ6-thiolane-1,1-dione
IUPAC Traditional name
3-hydroxy-4-[(2-hydroxyethyl)amino]-1$l^{6}-thiolane-1,1-dione
3-hydroxy-4-[(2-hydroxyethyl)amino]-1λ6-thiolane-1,1-dione
Synonyms
4-[(2-Hydroxyethyl)amino]tetrahydrothiophene-3-ol 1,1-dioxide
4-(2-Hydroxyethylamino)-1,1-dioxotetrahydro-1-lambda*6*-thiophen-3-ol
4-[(2-Hydroxyethyl)amino]tetrahydrothiophene-3-ol 1,1-dioxide hydrochloride
4-(2-Hydroxy-ethylamino)-1,1-dioxo-tetrahydro-146-thiophen-3-ol
4-[(2-hydroxyethyl)amino]tetrahydrothiophene-3-ol 1,1-dioxide
3-hydroxy-4-[(2-hydroxyethyl)amino]-1$l^{6}-thiolane-1,1-dione
CAS Number
302581-36-8
MDL Number
MFCD00456574
MFCD09033833
PubChem SID
160974108
PubChem CID
3093516

CALCULATED PROPERTIES

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 cm3 Polarizability 18.13286 Å3
Polar Surface Area 86.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
115 - 117°C expand Show data source
Partition Coefficient
-1.345 expand Show data source
-2.439 expand Show data source
Hydrophobicity(logP)
-2.088 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
Salt Data
HCl expand Show data source
Empirical Formula (Hill Notation)
C6H13NO4S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00554 external link
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.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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