(2Z)-7-bromo-2-[(4-fluorophenyl)methylidene]-1-benzothiophen-3-one

C15H8BrFOS — CID 155813887

IUPAC(2Z)-7-bromo-2-[(4-fluorophenyl)methylidene]-1-benzothiophen-3-one
SMILESO=C1/C(=C/c2ccc(F)cc2)Sc2c(Br)cccc21
InChIInChI=1S/C15H8BrFOS/c16-12-3-1-2-11-14(18)13(19-15(11)12)8-9-4-6-10(17)7-5-9/h1-8H/b13-8-
InChIKeyPDRDTTLJKMGYCW-JYRVWZFOSA-N
MW335.20 g/mol
LogP4.92
Rot. Bonds1

About (2Z)-7-bromo-2-[(4-fluorophenyl)methylidene]-1-benzothiophen-3-one

(2Z)-7-bromo-2-[(4-fluorophenyl)methylidene]-1-benzothiophen-3-one (PubChem CID 155813887) has the molecular formula C15H8BrFOS and a molecular weight of 335.20 g/mol. Its IUPAC name is (2Z)-7-bromo-2-[(4-fluorophenyl)methylidene]-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2Z)-7-bromo-2-[(4-fluorophenyl)methylidene]-1-benzothiophen-3-one
PubChem CID155813887
Molecular FormulaC15H8BrFOS
Molecular Weight335.20 g/mol
Exact Mass333.95
IUPAC Name(2Z)-7-bromo-2-[(4-fluorophenyl)methylidene]-1-benzothiophen-3-one
SMILESO=C1/C(=C/c2ccc(F)cc2)Sc2c(Br)cccc21
InChIInChI=1S/C15H8BrFOS/c16-12-3-1-2-11-14(18)13(19-15(11)12)8-9-4-6-10(17)7-5-9/h1-8H/b13-8-
InChIKeyPDRDTTLJKMGYCW-JYRVWZFOSA-N
XLogP4.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_F(15)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-Bromo-2,3-dihydro-1-benzothiophen-3-one
CID 10799399
2-[(2-Fluorophenyl)methylene]benzo[b]thiophen-3-one
CID 6534207
Benzothiophen-3(2H)-one, 2-(4-fluorobenzylidene)-
CID 5377418
(2Z)-2-(4-fluorobenzylidene)-1-benzothiophen-3(2H)-one
CID 5923680
2-[(2,4-Difluorophenyl)methylene]benzo[b]thiophen-3-one
CID 6180716
1-[3-Bromo-4-[4-(trifluoromethyl)phenyl]sulfinylphenyl]ethanone
CID 122641588
1-(4-Bromophenyl)-3-((2,3,4,5,6-pentafluorophenyl)thio)-1-propanone
CID 4088693
1-(4-Bromophenyl)-3-[(4-fluorophenyl)sulfanyl]-1-propanone
CID 4230454
3-[(4-Bromophenyl)sulfanyl]-1-(4-fluorophenyl)-1-propanone
CID 5005182
1-[5-Bromo-2-(tert-butylsulfanyl)phenyl]ethan-1-one
CID 82972459
(2Z)-7-bromo-4-fluoro-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzothiophen-3-one
CID 122206818
7-Bromo-4-fluoro-1-benzothiophen-3-one
CID 134860618

Frequently Asked Questions

What is the IUPAC name of (2Z)-7-bromo-2-[(4-fluorophenyl)methylidene]-1-benzothiophen-3-one?
The IUPAC name of (2Z)-7-bromo-2-[(4-fluorophenyl)methylidene]-1-benzothiophen-3-one (CID 155813887) is (2Z)-7-bromo-2-[(4-fluorophenyl)methylidene]-1-benzothiophen-3-one.
What is the SMILES notation for (2Z)-7-bromo-2-[(4-fluorophenyl)methylidene]-1-benzothiophen-3-one?
The canonical SMILES for (2Z)-7-bromo-2-[(4-fluorophenyl)methylidene]-1-benzothiophen-3-one is O=C1/C(=C/c2ccc(F)cc2)Sc2c(Br)cccc21.
What is the InChIKey of (2Z)-7-bromo-2-[(4-fluorophenyl)methylidene]-1-benzothiophen-3-one?
The InChIKey is PDRDTTLJKMGYCW-JYRVWZFOSA-N. The full InChI is InChI=1S/C15H8BrFOS/c16-12-3-1-2-11-14(18)13(19-15(11)12)8-9-4-6-10(17)7-5-9/h1-8H/b13-8-.
What are the key properties of (2Z)-7-bromo-2-[(4-fluorophenyl)methylidene]-1-benzothiophen-3-one?
(2Z)-7-bromo-2-[(4-fluorophenyl)methylidene]-1-benzothiophen-3-one has a molecular weight of 335.20 g/mol, XLogP of 4.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-7-bromo-2-[(4-fluorophenyl)methylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 155813887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).