An official website of the United States government

CID 39390077

PubChem CID
39390077
Structure
CID 39390077_small.png
Molecular Formula
Status
Non-live
Molecular Weight
289.2 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39390077.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S)-2-(2,3-dichlorophenoxy)-2-thiophen-2-ylethyl]azanium

2.1.2 InChI

InChI=1S/C12H11Cl2NOS/c13-8-3-1-4-9(12(8)14)16-10(7-15)11-5-2-6-17-11/h1-6,10H,7,15H2/p+1/t10-/m0/s1

2.1.3 InChIKey

BBQAXMCLTPQUAM-JTQLQIEISA-O

2.1.4 SMILES

C1=CC(=C(C(=C1)Cl)Cl)O[C@@H](C[NH3+])C2=CC=CS2

2.2 Molecular Formula

C12H12Cl2NOS+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
289.2 g/mol
Property Name
XLogP3-AA
Property Value
3.5
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
288.0016656 g/mol
Property Name
Monoisotopic Mass
Property Value
288.0016656 g/mol
Property Name
Topological Polar Surface Area
Property Value
65.1 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
245
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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