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CID 28292556

PubChem CID
28292556
Structure
CID 28292556_small.png
Molecular Formula
Status
Non-live
Molecular Weight
196.33 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28292556.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S)-2-cyclopentyl-2-thiophen-2-ylethyl]azanium

2.1.2 InChI

InChI=1S/C11H17NS/c12-8-10(9-4-1-2-5-9)11-6-3-7-13-11/h3,6-7,9-10H,1-2,4-5,8,12H2/p+1/t10-/m1/s1

2.1.3 InChIKey

BUXDNTGJASQFTA-SNVBAGLBSA-O

2.1.4 SMILES

C1CCC(C1)[C@@H](C[NH3+])C2=CC=CS2

2.2 Molecular Formula

C11H18NS+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
196.33 g/mol
Property Name
XLogP3-AA
Property Value
2.9
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
196.11599575 g/mol
Property Name
Monoisotopic Mass
Property Value
196.11599575 g/mol
Property Name
Topological Polar Surface Area
Property Value
55.9 A^2
Property Name
Heavy Atom Count
Property Value
13
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
154
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