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CID 6832960

PubChem CID
6832960
Structure
CID 6832960_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
260.27 g/mol
Dates
  • Create:
    2006-06-06

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 6832960.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,5-bis[ethoxy(hydroxy)methylidene]thiolane-3,4-dione

2.1.2 InChI

InChI=1S/C10H12O6S/c1-3-15-9(13)7-5(11)6(12)8(17-7)10(14)16-4-2/h13-14H,3-4H2,1-2H3

2.1.3 InChIKey

WGXYDZOLBGAABB-UHFFFAOYSA-N

2.1.4 SMILES

CCOC(=C1C(=O)C(=O)C(=C(O)OCC)S1)O

2.2 Molecular Formula

C10H12O6S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
260.27 g/mol
Property Name
XLogP3-AA
Property Value
2.1
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
260.03545927 g/mol
Property Name
Monoisotopic Mass
Property Value
260.03545927 g/mol
Property Name
Topological Polar Surface Area
Property Value
118 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
371
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
2
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS