(5Z)-3-acetyl-4-hydroxy-5-[(2,3,4,5,6-pentafluorophenyl)methylidene]thiophen-2-one

C13H5F5O3S — CID 135570610

IUPAC(5Z)-3-acetyl-4-hydroxy-5-[(2,3,4,5,6-pentafluorophenyl)methylidene]thiophen-2-one
SMILESCC(=O)C1=C(O)/C(=C/c2c(F)c(F)c(F)c(F)c2F)SC1=O
InChIInChI=1S/C13H5F5O3S/c1-3(19)6-12(20)5(22-13(6)21)2-4-7(14)9(16)11(18)10(17)8(4)15/h2,20H,1H3/b5-2-
InChIKeyOHHQVBPGTBGKGQ-DJWKRKHSSA-N
MW336.24 g/mol
LogP3.40
Rot. Bonds2

About (5Z)-3-acetyl-4-hydroxy-5-[(2,3,4,5,6-pentafluorophenyl)methylidene]thiophen-2-one

(5Z)-3-acetyl-4-hydroxy-5-[(2,3,4,5,6-pentafluorophenyl)methylidene]thiophen-2-one (PubChem CID 135570610) has the molecular formula C13H5F5O3S and a molecular weight of 336.24 g/mol. Its IUPAC name is (5Z)-3-acetyl-4-hydroxy-5-[(2,3,4,5,6-pentafluorophenyl)methylidene]thiophen-2-one.

Molecular Properties

Compound Name(5Z)-3-acetyl-4-hydroxy-5-[(2,3,4,5,6-pentafluorophenyl)methylidene]thiophen-2-one
PubChem CID135570610
Molecular FormulaC13H5F5O3S
Molecular Weight336.24 g/mol
Exact Mass335.99
IUPAC Name(5Z)-3-acetyl-4-hydroxy-5-[(2,3,4,5,6-pentafluorophenyl)methylidene]thiophen-2-one
SMILESCC(=O)C1=C(O)/C(=C/c2c(F)c(F)c(F)c(F)c2F)SC1=O
InChIInChI=1S/C13H5F5O3S/c1-3(19)6-12(20)5(22-13(6)21)2-4-7(14)9(16)11(18)10(17)8(4)15/h2,20H,1H3/b5-2-
InChIKeyOHHQVBPGTBGKGQ-DJWKRKHSSA-N
XLogP3.40
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-acetyl-4-hydroxy-5-[(2,3,4,5,6-pentafluorophenyl)methylidene]thiophen-2-one?
The IUPAC name of (5Z)-3-acetyl-4-hydroxy-5-[(2,3,4,5,6-pentafluorophenyl)methylidene]thiophen-2-one (CID 135570610) is (5Z)-3-acetyl-4-hydroxy-5-[(2,3,4,5,6-pentafluorophenyl)methylidene]thiophen-2-one.
What is the SMILES notation for (5Z)-3-acetyl-4-hydroxy-5-[(2,3,4,5,6-pentafluorophenyl)methylidene]thiophen-2-one?
The canonical SMILES for (5Z)-3-acetyl-4-hydroxy-5-[(2,3,4,5,6-pentafluorophenyl)methylidene]thiophen-2-one is CC(=O)C1=C(O)/C(=C/c2c(F)c(F)c(F)c(F)c2F)SC1=O.
What is the InChIKey of (5Z)-3-acetyl-4-hydroxy-5-[(2,3,4,5,6-pentafluorophenyl)methylidene]thiophen-2-one?
The InChIKey is OHHQVBPGTBGKGQ-DJWKRKHSSA-N. The full InChI is InChI=1S/C13H5F5O3S/c1-3(19)6-12(20)5(22-13(6)21)2-4-7(14)9(16)11(18)10(17)8(4)15/h2,20H,1H3/b5-2-.
What are the key properties of (5Z)-3-acetyl-4-hydroxy-5-[(2,3,4,5,6-pentafluorophenyl)methylidene]thiophen-2-one?
(5Z)-3-acetyl-4-hydroxy-5-[(2,3,4,5,6-pentafluorophenyl)methylidene]thiophen-2-one has a molecular weight of 336.24 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-acetyl-4-hydroxy-5-[(2,3,4,5,6-pentafluorophenyl)methylidene]thiophen-2-one is sourced from PubChem (CID 135570610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).