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4-Ethylsulfanyl-2-(3-fluoroanilino)butanamide

PubChem CID
113528707
Structure
4-Ethylsulfanyl-2-(3-fluoroanilino)butanamide_small.png
4-Ethylsulfanyl-2-(3-fluoroanilino)butanamide_3D_Structure.png
Molecular Formula
Molecular Weight
256.34 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2016-01-28
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
4-Ethylsulfanyl-2-(3-fluoroanilino)butanamide.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
Ph(3-F)-DL-Hcy(Et)-NH2
Sequence
X
HELM
PEPTIDE1{[CCSCCC(C(=O)N)Nc1cccc(c1)F]}$$$$
IUPAC
N2-(3-fluorophenyl)-S-ethyl-DL-homocysteinamide

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

4-ethylsulfanyl-2-(3-fluoroanilino)butanamide
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C12H17FN2OS/c1-2-17-7-6-11(12(14)16)15-10-5-3-4-9(13)8-10/h3-5,8,11,15H,2,6-7H2,1H3,(H2,14,16)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

DMCMQIKWBSRJBU-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.4 SMILES

CCSCCC(C(=O)N)NC1=CC(=CC=C1)F
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

3.2 Molecular Formula

C12H17FN2OS
Computed by PubChem 2.1 (PubChem release 2019.06.18)

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
256.34 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.4
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
256.10456251 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
256.10456251 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
80.4Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
17
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
241
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2015.09.10)

6 Classification

6.1 PFAS and Fluorinated Organic Compounds in PubChem

7 Information Sources

CONTENTS