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CID 47180069

PubChem CID
47180069
Structure
CID 47180069_small.png
Molecular Formula
Status
Non-live
Molecular Weight
284.4 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47180069.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(1,1-dioxothiolan-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile

2.1.2 InChI

InChI=1S/C11H12N2O3S2/c1-7-5-17-11(13-7)9(4-12)10(14)8-2-3-18(15,16)6-8/h5,8-9H,2-3,6H2,1H3

2.1.3 InChIKey

GIIPXOBKEQLQGZ-UHFFFAOYSA-N

2.1.4 SMILES

CC1=CSC(=N1)C(C#N)C(=O)C2CCS(=O)(=O)C2

2.2 Molecular Formula

C11H12N2O3S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
284.4 g/mol
Property Name
XLogP3-AA
Property Value
0.5
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
3
Property Name
Exact Mass
Property Value
284.02893460 g/mol
Property Name
Monoisotopic Mass
Property Value
284.02893460 g/mol
Property Name
Topological Polar Surface Area
Property Value
125 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
488
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
2
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