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CID 51408704

PubChem CID
51408704
Structure
CID 51408704_small.png
Molecular Formula
Status
Non-live
Molecular Weight
220.27 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51408704.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-[3-(dimethylamino)phenyl]-1,3,4-oxadiazole-2-thiolate

2.1.2 InChI

InChI=1S/C10H11N3OS/c1-13(2)8-5-3-4-7(6-8)9-11-12-10(15)14-9/h3-6H,1-2H3,(H,12,15)/p-1

2.1.3 InChIKey

FZMWDKDPKYHYEX-UHFFFAOYSA-M

2.1.4 SMILES

CN(C)C1=CC=CC(=C1)C2=NN=C(O2)[S-]

2.2 Molecular Formula

C10H10N3OS-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
220.27 g/mol
Property Name
XLogP3-AA
Property Value
2
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
220.05445812 g/mol
Property Name
Monoisotopic Mass
Property Value
220.05445812 g/mol
Property Name
Topological Polar Surface Area
Property Value
43.2 A^2
Property Name
Heavy Atom Count
Property Value
15
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
215
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