1-[3-Fluoro-4-(methylsulfanyl)phenyl]ethan-1-one
PubChem CID
23442899
Structure
Molecular Formula
Synonyms
- 1-[3-fluoro-4-(methylsulfanyl)phenyl]ethan-1-one
- 2968-09-4
- 1-(3-fluoro-4-methylsulfanylphenyl)ethanone
- 1-[3-FLUORO-4-(METHYLSULFANYL)PHENYL]ETHANONE
- SCHEMBL6112852
Molecular Weight
184.23 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2007-12-06
- Modify:2024-12-07
Chemical Structure Depiction
1-(3-fluoro-4-methylsulfanylphenyl)ethanone
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C9H9FOS/c1-6(11)7-3-4-9(12-2)8(10)5-7/h3-5H,1-2H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
NNTGAWVZMJBMBV-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CC(=O)C1=CC(=C(C=C1)SC)F
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C9H9FOS
Computed by PubChem 2.1 (PubChem release 2019.06.18)
- 1-[3-fluoro-4-(methylsulfanyl)phenyl]ethan-1-one
- 2968-09-4
- 1-(3-fluoro-4-methylsulfanylphenyl)ethanone
- 1-[3-FLUORO-4-(METHYLSULFANYL)PHENYL]ETHANONE
- SCHEMBL6112852
- NNTGAWVZMJBMBV-UHFFFAOYSA-N
- CAA96809
- AKOS008143034
- 3'-Fluoro-4'-(methylthio)acetophenone
- 1-[3-Fluoro-4-(methylthio)phenyl]ethanone
- 1-[3-fluoro-4-(methylthio)-phenyl]ethanone
- CS-0263298
- EN300-86037
- Z732207810
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
184.23 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.2
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
184.03581424 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
184.03581424 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
42.4Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
12
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
172
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
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 2010.01.29)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=NNTGAWVZMJBMBV-UHFFFAOYSA-N
- SpectraBase3'-FLUORO-4'-(METHYLTHIO)ACETOPHENONEhttps://spectrabase.com/spectrum/CFt6P2GpaGh
- PubChemPFAS and Fluorinated Compounds in PubChemhttps://gitlab.com/uniluxembourg/lcsb/eci/pubchem-docs/-/raw/main/pfas-tree/PFAS_Tree.pdf?inline=false
- PATENTSCOPE (WIPO)SID 389588842https://pubchem.ncbi.nlm.nih.gov/substance/389588842
CONTENTS