(3Z)-3-[[4-(difluoromethoxy)phenyl]methylidene]-6-fluorothiochromen-4-one

C17H11F3O2S — CID 7945734

IUPAC(3Z)-3-[[4-(difluoromethoxy)phenyl]methylidene]-6-fluorothiochromen-4-one
SMILESO=C1/C(=C/c2ccc(OC(F)F)cc2)CSc2ccc(F)cc21
InChIInChI=1S/C17H11F3O2S/c18-12-3-6-15-14(8-12)16(21)11(9-23-15)7-10-1-4-13(5-2-10)22-17(19)20/h1-8,17H,9H2/b11-7+
InChIKeyNKDJDQOFZOZJJW-YRNVUSSQSA-N
MW336.33 g/mol
LogP4.80
Rot. Bonds3

About (3Z)-3-[[4-(difluoromethoxy)phenyl]methylidene]-6-fluorothiochromen-4-one

(3Z)-3-[[4-(difluoromethoxy)phenyl]methylidene]-6-fluorothiochromen-4-one (PubChem CID 7945734) has the molecular formula C17H11F3O2S and a molecular weight of 336.33 g/mol. Its IUPAC name is (3Z)-3-[[4-(difluoromethoxy)phenyl]methylidene]-6-fluorothiochromen-4-one.

Molecular Properties

Compound Name(3Z)-3-[[4-(difluoromethoxy)phenyl]methylidene]-6-fluorothiochromen-4-one
PubChem CID7945734
Molecular FormulaC17H11F3O2S
Molecular Weight336.33 g/mol
Exact Mass336.04
IUPAC Name(3Z)-3-[[4-(difluoromethoxy)phenyl]methylidene]-6-fluorothiochromen-4-one
SMILESO=C1/C(=C/c2ccc(OC(F)F)cc2)CSc2ccc(F)cc21
InChIInChI=1S/C17H11F3O2S/c18-12-3-6-15-14(8-12)16(21)11(9-23-15)7-10-1-4-13(5-2-10)22-17(19)20/h1-8,17H,9H2/b11-7+
InChIKeyNKDJDQOFZOZJJW-YRNVUSSQSA-N
XLogP4.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[4-(difluoromethoxy)phenyl]methylidene]-6-fluorothiochromen-4-one?
The IUPAC name of (3Z)-3-[[4-(difluoromethoxy)phenyl]methylidene]-6-fluorothiochromen-4-one (CID 7945734) is (3Z)-3-[[4-(difluoromethoxy)phenyl]methylidene]-6-fluorothiochromen-4-one.
What is the SMILES notation for (3Z)-3-[[4-(difluoromethoxy)phenyl]methylidene]-6-fluorothiochromen-4-one?
The canonical SMILES for (3Z)-3-[[4-(difluoromethoxy)phenyl]methylidene]-6-fluorothiochromen-4-one is O=C1/C(=C/c2ccc(OC(F)F)cc2)CSc2ccc(F)cc21.
What is the InChIKey of (3Z)-3-[[4-(difluoromethoxy)phenyl]methylidene]-6-fluorothiochromen-4-one?
The InChIKey is NKDJDQOFZOZJJW-YRNVUSSQSA-N. The full InChI is InChI=1S/C17H11F3O2S/c18-12-3-6-15-14(8-12)16(21)11(9-23-15)7-10-1-4-13(5-2-10)22-17(19)20/h1-8,17H,9H2/b11-7+.
What are the key properties of (3Z)-3-[[4-(difluoromethoxy)phenyl]methylidene]-6-fluorothiochromen-4-one?
(3Z)-3-[[4-(difluoromethoxy)phenyl]methylidene]-6-fluorothiochromen-4-one has a molecular weight of 336.33 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[4-(difluoromethoxy)phenyl]methylidene]-6-fluorothiochromen-4-one is sourced from PubChem (CID 7945734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).