(3E)-6-fluoro-3-[[4-(3-methylbutoxy)phenyl]methylidene]-1,1-dioxothiochromen-4-one

C21H21FO4S — CID 6212299

IUPAC(3E)-6-fluoro-3-[[4-(3-methylbutoxy)phenyl]methylidene]-1,1-dioxothiochromen-4-one
SMILESCC(C)CCOc1ccc(/C=C2/CS(=O)(=O)c3ccc(F)cc3C2=O)cc1
InChIInChI=1S/C21H21FO4S/c1-14(2)9-10-26-18-6-3-15(4-7-18)11-16-13-27(24,25)20-8-5-17(22)12-19(20)21(16)23/h3-8,11-12,14H,9-10,13H2,1-2H3/b16-11-
InChIKeyGJDOXWVYBKZSER-WJDWOHSUSA-N
MW388.46 g/mol
LogP4.30
Rot. Bonds5

About (3E)-6-fluoro-3-[[4-(3-methylbutoxy)phenyl]methylidene]-1,1-dioxothiochromen-4-one

(3E)-6-fluoro-3-[[4-(3-methylbutoxy)phenyl]methylidene]-1,1-dioxothiochromen-4-one (PubChem CID 6212299) has the molecular formula C21H21FO4S and a molecular weight of 388.46 g/mol. Its IUPAC name is (3E)-6-fluoro-3-[[4-(3-methylbutoxy)phenyl]methylidene]-1,1-dioxothiochromen-4-one.

Molecular Properties

Compound Name(3E)-6-fluoro-3-[[4-(3-methylbutoxy)phenyl]methylidene]-1,1-dioxothiochromen-4-one
PubChem CID6212299
Molecular FormulaC21H21FO4S
Molecular Weight388.46 g/mol
Exact Mass388.11
IUPAC Name(3E)-6-fluoro-3-[[4-(3-methylbutoxy)phenyl]methylidene]-1,1-dioxothiochromen-4-one
SMILESCC(C)CCOc1ccc(/C=C2/CS(=O)(=O)c3ccc(F)cc3C2=O)cc1
InChIInChI=1S/C21H21FO4S/c1-14(2)9-10-26-18-6-3-15(4-7-18)11-16-13-27(24,25)20-8-5-17(22)12-19(20)21(16)23/h3-8,11-12,14H,9-10,13H2,1-2H3/b16-11-
InChIKeyGJDOXWVYBKZSER-WJDWOHSUSA-N
XLogP4.30
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-[(4-chlorophenyl)methylidene]-6-fluoro-1,1-dioxothiochromen-4-one
CID 17410689
6-fluoro-3-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one
CID 4875957
(3E)-6-fluoro-1,1-dioxo-3-[(1-phenylpyrazol-4-yl)methylidene]thiochromen-4-one
CID 39967681
(3Z)-6-fluoro-3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]thiochromen-4-one
CID 7945746
N-(2,5-difluorophenyl)-1-[4-(3-methylbutoxy)phenyl]methanimine
CID 23824055
(2Z)-5-chloro-2-[[4-(3-methylbutoxy)phenyl]methylidene]-1-benzofuran-3-one
CID 18823505
(5E)-5-[[4-(3-methylbutoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19201262
2-(4-fluorophenyl)sulfonyl-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile
CID 3922167
(3Z)-3-[[4-(difluoromethoxy)phenyl]methylidene]-6-fluorothiochromen-4-one
CID 7945734
4-(3-methylbutoxy)benzenesulfonyl fluoride
CID 165461294
N'-(4-fluorobenzoyl)-4-(3-methylbutoxy)benzohydrazide
CID 4927856
[4-(3-methylbutoxy)phenyl] formate
CID 54338269

Frequently Asked Questions

What is the IUPAC name of (3E)-6-fluoro-3-[[4-(3-methylbutoxy)phenyl]methylidene]-1,1-dioxothiochromen-4-one?
The IUPAC name of (3E)-6-fluoro-3-[[4-(3-methylbutoxy)phenyl]methylidene]-1,1-dioxothiochromen-4-one (CID 6212299) is (3E)-6-fluoro-3-[[4-(3-methylbutoxy)phenyl]methylidene]-1,1-dioxothiochromen-4-one.
What is the SMILES notation for (3E)-6-fluoro-3-[[4-(3-methylbutoxy)phenyl]methylidene]-1,1-dioxothiochromen-4-one?
The canonical SMILES for (3E)-6-fluoro-3-[[4-(3-methylbutoxy)phenyl]methylidene]-1,1-dioxothiochromen-4-one is CC(C)CCOc1ccc(/C=C2/CS(=O)(=O)c3ccc(F)cc3C2=O)cc1.
What is the InChIKey of (3E)-6-fluoro-3-[[4-(3-methylbutoxy)phenyl]methylidene]-1,1-dioxothiochromen-4-one?
The InChIKey is GJDOXWVYBKZSER-WJDWOHSUSA-N. The full InChI is InChI=1S/C21H21FO4S/c1-14(2)9-10-26-18-6-3-15(4-7-18)11-16-13-27(24,25)20-8-5-17(22)12-19(20)21(16)23/h3-8,11-12,14H,9-10,13H2,1-2H3/b16-11-.
What are the key properties of (3E)-6-fluoro-3-[[4-(3-methylbutoxy)phenyl]methylidene]-1,1-dioxothiochromen-4-one?
(3E)-6-fluoro-3-[[4-(3-methylbutoxy)phenyl]methylidene]-1,1-dioxothiochromen-4-one has a molecular weight of 388.46 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-fluoro-3-[[4-(3-methylbutoxy)phenyl]methylidene]-1,1-dioxothiochromen-4-one is sourced from PubChem (CID 6212299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).