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CID 47127272

PubChem CID
47127272
Structure
CID 47127272_small.png
Molecular Formula
Status
Non-live
Molecular Weight
289.35 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47127272.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(1,1-dioxothiolane-3-carbonyl)-N-methylpiperazine-1-carboxamide

2.1.2 InChI

InChI=1S/C11H19N3O4S/c1-12-11(16)14-5-3-13(4-6-14)10(15)9-2-7-19(17,18)8-9/h9H,2-8H2,1H3,(H,12,16)

2.1.3 InChIKey

XCMXWGYFXRIMSH-UHFFFAOYSA-N

2.1.4 SMILES

CNC(=O)N1CCN(CC1)C(=O)C2CCS(=O)(=O)C2

2.2 Molecular Formula

C11H19N3O4S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
289.35 g/mol
Property Name
XLogP3-AA
Property Value
-1.7
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
1
Property Name
Exact Mass
Property Value
289.10962727 g/mol
Property Name
Monoisotopic Mass
Property Value
289.10962727 g/mol
Property Name
Topological Polar Surface Area
Property Value
95.2 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
463
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