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CID 60747590

PubChem CID
60747590
Structure
CID 60747590_small.png
Molecular Formula
Status
Non-live
Molecular Weight
235.30 g/mol
Dates
  • Create:
    2012-10-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 60747590.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-N-methylacetamide

2.1.2 InChI

InChI=1S/C9H17NO4S/c1-10(3-4-11)9(12)6-8-2-5-15(13,14)7-8/h8,11H,2-7H2,1H3

2.1.3 InChIKey

XEKRKSZMIUSKTE-UHFFFAOYSA-N

2.1.4 SMILES

CN(CCO)C(=O)CC1CCS(=O)(=O)C1

2.2 Molecular Formula

C9H17NO4S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
235.30 g/mol
Property Name
XLogP3-AA
Property Value
-1.3
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
235.08782920 g/mol
Property Name
Monoisotopic Mass
Property Value
235.08782920 g/mol
Property Name
Topological Polar Surface Area
Property Value
83.1 A^2
Property Name
Heavy Atom Count
Property Value
15
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
319
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS