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6-Fluoro-2-phenyl-1,2-benzothiazol-3-one

PubChem CID
1510378
Structure
6-Fluoro-2-phenyl-1,2-benzothiazol-3-one_small.png
6-Fluoro-2-phenyl-1,2-benzothiazol-3-one_3D_Structure.png
Molecular Formula
Synonyms
  • 6-fluoro-2-phenyl-1,2-benzothiazol-3-one
  • KUC103671N
  • MLS003116055
  • SCHEMBL8371744
  • CHEMBL1703200
Molecular Weight
245.27 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-07-11
  • Modify:
    2025-01-04
Description
6-fluoro-2-phenyl-1,2-benzothiazol-3-one is a member of benzothiazoles.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
6-Fluoro-2-phenyl-1,2-benzothiazol-3-one.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-fluoro-2-phenyl-1,2-benzothiazol-3-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C13H8FNOS/c14-9-6-7-11-12(8-9)17-15(13(11)16)10-4-2-1-3-5-10/h1-8H
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

DSSXORGEYXPNQS-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C1=CC=C(C=C1)N2C(=O)C3=C(S2)C=C(C=C3)F
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C13H8FNOS
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 ChEMBL ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
245.27 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
3.1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
245.03106321 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
245.03106321 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
45.6 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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
306
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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
0
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 2021.10.14)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 2
NIST Number
362262
Library
Main library
Total Peaks
178
m/z Top Peak
245
m/z 2nd Highest
39
m/z 3rd Highest
244
Thumbnail
Thumbnail
2 of 2
Source of Spectrum
IY-2-4890-9
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

6 Chemical Vendors

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 WIPO PATENTSCOPE

8 Biological Test Results

8.1 BioAssay Results

9 Classification

9.1 ChEBI Ontology

9.2 ChEMBL Target Tree

9.3 PFAS and Fluorinated Organic Compounds in PubChem

9.4 MolGenie Organic Chemistry Ontology

10 Information Sources

  1. ChEBI
    6-fluoro-2-phenyl-1,2-benzothiazol-3-one
    https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:92854
  2. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  3. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    1,2-Benzisothiazol-3(2H)-one, 6-fluoro-2-phenyl-
    http://www.nist.gov/srd/nist1a.cfm
  4. SpectraBase
    1,2-Benzisothiazol-3(2H)-one, 6-fluoro-2-phenyl-
    https://spectrabase.com/spectrum/GFmQHK2Ykh5
  5. Wikidata
    6-fluoro-2-phenyl-1,2-benzothiazol-3-one
    https://www.wikidata.org/wiki/Q27164608
  6. PubChem
  7. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  8. PATENTSCOPE (WIPO)
CONTENTS