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CID 47246488

PubChem CID
47246488
Structure
CID 47246488_small.png
Molecular Formula
Status
Non-live
Molecular Weight
285.36 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47246488.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

8-(3-ethylsulfanylpropanoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

2.1.2 InChI

InChI=1S/C12H19N3O3S/c1-2-19-8-3-9(16)15-6-4-12(5-7-15)10(17)13-11(18)14-12/h2-8H2,1H3,(H2,13,14,17,18)

2.1.3 InChIKey

KYFPSKVBIYLKIB-UHFFFAOYSA-N

2.1.4 SMILES

Isomeric SMILES
CCSCCC(=O)N1CCC2(CC1)C(=O)NC(=O)N2

2.2 Molecular Formula

C12H19N3O3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
285.36 g/mol
Property Name
XLogP3-AA
Property Value
-0.3
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
285.11471265 g/mol
Property Name
Monoisotopic Mass
Property Value
285.11471265 g/mol
Property Name
Topological Polar Surface Area
Property Value
104A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
392
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
0
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