3-[[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]methylidene]pentane-2,4-dione

C17H14F2O3S — CID 938814

IUPAC3-[[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]methylidene]pentane-2,4-dione
SMILESCC(=O)C(=Cc1ccc(-c2ccc(SC(F)F)cc2)o1)C(C)=O
InChIInChI=1S/C17H14F2O3S/c1-10(20)15(11(2)21)9-13-5-8-16(22-13)12-3-6-14(7-4-12)23-17(18)19/h3-9,17H,1-2H3
InChIKeyHLBOKGZWHTULGS-UHFFFAOYSA-N
MW336.36 g/mol
LogP4.82
Rot. Bonds6

About 3-[[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]methylidene]pentane-2,4-dione

3-[[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]methylidene]pentane-2,4-dione (PubChem CID 938814) has the molecular formula C17H14F2O3S and a molecular weight of 336.36 g/mol. Its IUPAC name is 3-[[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]methylidene]pentane-2,4-dione.

Molecular Properties

Compound Name3-[[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]methylidene]pentane-2,4-dione
PubChem CID938814
Molecular FormulaC17H14F2O3S
Molecular Weight336.36 g/mol
Exact Mass336.06
IUPAC Name3-[[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]methylidene]pentane-2,4-dione
SMILESCC(=O)C(=Cc1ccc(-c2ccc(SC(F)F)cc2)o1)C(C)=O
InChIInChI=1S/C17H14F2O3S/c1-10(20)15(11(2)21)9-13-5-8-16(22-13)12-3-6-14(7-4-12)23-17(18)19/h3-9,17H,1-2H3
InChIKeyHLBOKGZWHTULGS-UHFFFAOYSA-N
XLogP4.82
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 3-[[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]methylidene]pentane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 2-[[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]methylidene]propanedioate
CID 2311100
1-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]-N-[[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]methylideneamino]methanimine
CID 4554241
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide
CID 2094524
(Z)-3-methyl-4-[5-(4-methylphenyl)furan-2-yl]but-3-en-2-one;propane-2-thione
CID 142957854
(E)-3-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 6295337
5-(4-methylsulfanylphenyl)furan-2-carbaldehyde
CID 4674822
2-azido-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enoic acid
CID 142691561
ethyl (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-methylprop-2-enoate
CID 104503771
3-[5-(4-chlorophenyl)furan-2-yl]-2-methyl-1-phenylprop-2-en-1-one
CID 3992867
2-(4-bromophenyl)-5-[(E)-2-nitroprop-1-enyl]furan
CID 2193450
(E)-2-acetamido-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-enoic acid
CID 104830856
1-[4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]phenyl]ethanone
CID 50884928

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]methylidene]pentane-2,4-dione?
The IUPAC name of 3-[[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]methylidene]pentane-2,4-dione (CID 938814) is 3-[[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]methylidene]pentane-2,4-dione.
What is the SMILES notation for 3-[[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]methylidene]pentane-2,4-dione?
The canonical SMILES for 3-[[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]methylidene]pentane-2,4-dione is CC(=O)C(=Cc1ccc(-c2ccc(SC(F)F)cc2)o1)C(C)=O.
What is the InChIKey of 3-[[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]methylidene]pentane-2,4-dione?
The InChIKey is HLBOKGZWHTULGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2O3S/c1-10(20)15(11(2)21)9-13-5-8-16(22-13)12-3-6-14(7-4-12)23-17(18)19/h3-9,17H,1-2H3.
What are the key properties of 3-[[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]methylidene]pentane-2,4-dione?
3-[[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]methylidene]pentane-2,4-dione has a molecular weight of 336.36 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]methylidene]pentane-2,4-dione is sourced from PubChem (CID 938814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).