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CID 44165245

PubChem CID
44165245
Structure
CID 44165245_small.png
Molecular Formula
Status
Non-live
Molecular Weight
269.4 g/mol
Dates
  • Create:
    2009-08-24

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44165245.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazole-2-thiolate

2.1.2 InChI

InChI=1S/C10H10N2OS3/c14-9-11-12-10(16-9)15-7-6-13-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)/p-1

2.1.3 InChIKey

MSKFRTDBAVOOCG-UHFFFAOYSA-M

2.1.4 SMILES

C1=CC=C(C=C1)OCCSC2=NN=C(S2)[S-]

2.2 Molecular Formula

C10H9N2OS3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
269.4 g/mol
Property Name
XLogP3-AA
Property Value
3.4
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
5
Property Name
Exact Mass
Property Value
268.98770144 g/mol
Property Name
Monoisotopic Mass
Property Value
268.98770144 g/mol
Property Name
Topological Polar Surface Area
Property Value
89.6 A^2
Property Name
Heavy Atom Count
Property Value
16
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
203
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