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CID 39350010

PubChem CID
39350010
Structure
CID 39350010_small.png
Molecular Formula
Status
Non-live
Molecular Weight
248.37 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39350010.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C14H17NOS/c1-10-5-3-6-12(11(10)2)16-13(9-15)14-7-4-8-17-14/h3-8,13H,9,15H2,1-2H3/p+1/t13-/m0/s1

2.1.3 InChIKey

YUCVTIJJVMABNN-ZDUSSCGKSA-O

2.1.4 SMILES

CC1=C(C(=CC=C1)O[C@@H](C[NH3+])C2=CC=CS2)C

2.2 Molecular Formula

C14H18NOS+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
248.37 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
2
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
248.11091037 g/mol
Property Name
Monoisotopic Mass
Property Value
248.11091037 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
236
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