(2Z)-2-[(2,4-difluorophenyl)methylidene]-1-benzothiophen-3-one

C15H8F2OS — CID 6180716

IUPAC(2Z)-2-[(2,4-difluorophenyl)methylidene]-1-benzothiophen-3-one
SMILESO=C1/C(=C/c2ccc(F)cc2F)Sc2ccccc21
InChIInChI=1S/C15H8F2OS/c16-10-6-5-9(12(17)8-10)7-14-15(18)11-3-1-2-4-13(11)19-14/h1-8H/b14-7-
InChIKeyNDIRYFYEWNRWIP-AUWJEWJLSA-N
MW274.29 g/mol
LogP4.29
Rot. Bonds1

About (2Z)-2-[(2,4-difluorophenyl)methylidene]-1-benzothiophen-3-one

(2Z)-2-[(2,4-difluorophenyl)methylidene]-1-benzothiophen-3-one (PubChem CID 6180716) has the molecular formula C15H8F2OS and a molecular weight of 274.29 g/mol. Its IUPAC name is (2Z)-2-[(2,4-difluorophenyl)methylidene]-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2Z)-2-[(2,4-difluorophenyl)methylidene]-1-benzothiophen-3-one
PubChem CID6180716
Molecular FormulaC15H8F2OS
Molecular Weight274.29 g/mol
Exact Mass274.03
IUPAC Name(2Z)-2-[(2,4-difluorophenyl)methylidene]-1-benzothiophen-3-one
SMILESO=C1/C(=C/c2ccc(F)cc2F)Sc2ccccc21
InChIInChI=1S/C15H8F2OS/c16-10-6-5-9(12(17)8-10)7-14-15(18)11-3-1-2-4-13(11)19-14/h1-8H/b14-7-
InChIKeyNDIRYFYEWNRWIP-AUWJEWJLSA-N
XLogP4.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 54.29
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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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2,4-difluorophenyl)methylidene]-1-benzothiophen-3-one?
The IUPAC name of (2Z)-2-[(2,4-difluorophenyl)methylidene]-1-benzothiophen-3-one (CID 6180716) is (2Z)-2-[(2,4-difluorophenyl)methylidene]-1-benzothiophen-3-one.
What is the SMILES notation for (2Z)-2-[(2,4-difluorophenyl)methylidene]-1-benzothiophen-3-one?
The canonical SMILES for (2Z)-2-[(2,4-difluorophenyl)methylidene]-1-benzothiophen-3-one is O=C1/C(=C/c2ccc(F)cc2F)Sc2ccccc21.
What is the InChIKey of (2Z)-2-[(2,4-difluorophenyl)methylidene]-1-benzothiophen-3-one?
The InChIKey is NDIRYFYEWNRWIP-AUWJEWJLSA-N. The full InChI is InChI=1S/C15H8F2OS/c16-10-6-5-9(12(17)8-10)7-14-15(18)11-3-1-2-4-13(11)19-14/h1-8H/b14-7-.
What are the key properties of (2Z)-2-[(2,4-difluorophenyl)methylidene]-1-benzothiophen-3-one?
(2Z)-2-[(2,4-difluorophenyl)methylidene]-1-benzothiophen-3-one has a molecular weight of 274.29 g/mol, XLogP of 4.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2,4-difluorophenyl)methylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 6180716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).