An official website of the United States government

CID 51825126

PubChem CID
51825126
Structure
CID 51825126_small.png
Molecular Formula
Status
Non-live
Molecular Weight
236.3 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51825126.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate

2.1.2 InChI

InChI=1S/C10H7NO2S2/c12-7-4-2-1-3-6(7)5-8-9(13)11-10(14)15-8/h1-5,12H,(H,11,13,14)/p-1/b8-5-

2.1.3 InChIKey

ZROKEZLWNZKNSJ-YVMONPNESA-M

2.1.4 SMILES

Isomeric SMILES
C1=CC=C(C(=C1)/C=C\2/C(=O)NC(=S)S2)[O-]

2.2 Molecular Formula

C10H6NO2S2-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
236.3 g/mol
Property Name
XLogP3-AA
Property Value
3.1
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
235.98399578 g/mol
Property Name
Monoisotopic Mass
Property Value
235.98399578 g/mol
Property Name
Topological Polar Surface Area
Property Value
110A^2
Property Name
Heavy Atom Count
Property Value
15
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
327
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
1
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