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CID 47125098

PubChem CID
47125098
Structure
CID 47125098_small.png
Molecular Formula
Status
Non-live
Molecular Weight
310.4 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47125098.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1,1-dioxothiolan-3-yl)-(4-methylsulfonylpiperazin-1-yl)methanone

2.1.2 InChI

InChI=1S/C10H18N2O5S2/c1-18(14,15)12-5-3-11(4-6-12)10(13)9-2-7-19(16,17)8-9/h9H,2-8H2,1H3

2.1.3 InChIKey

SWZKZLSVVKZZOZ-UHFFFAOYSA-N

2.1.4 SMILES

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

2.2 Molecular Formula

C10H18N2O5S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
310.4 g/mol
Property Name
XLogP3-AA
Property Value
-1.7
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
310.06571403 g/mol
Property Name
Monoisotopic Mass
Property Value
310.06571403 g/mol
Property Name
Topological Polar Surface Area
Property Value
109 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
550
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