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CID 47168612

PubChem CID
47168612
Structure
CID 47168612_small.png
Molecular Formula
Status
Non-live
Molecular Weight
255.76 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47168612.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2E,4E)-N-[1-(5-chlorothiophen-2-yl)ethyl]hexa-2,4-dienamide

2.1.2 InChI

InChI=1S/C12H14ClNOS/c1-3-4-5-6-12(15)14-9(2)10-7-8-11(13)16-10/h3-9H,1-2H3,(H,14,15)/b4-3+,6-5+

2.1.3 InChIKey

WTPYJDPYJKQGDB-VNKDHWASSA-N

2.1.4 SMILES

C/C=C/C=C/C(=O)NC(C)C1=CC=C(S1)Cl

2.2 Molecular Formula

C12H14ClNOS

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
255.76 g/mol
Property Name
XLogP3-AA
Property Value
3.6
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
255.0484629 g/mol
Property Name
Monoisotopic Mass
Property Value
255.0484629 g/mol
Property Name
Topological Polar Surface Area
Property Value
57.3A^2
Property Name
Heavy Atom Count
Property Value
16
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
291
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
1
Property Name
Defined Bond Stereocenter Count
Property Value
2
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