1-[2-butan-2-ylsulfanyl-4-(trifluoromethyl)phenyl]-3-cyclopropyl-2-(dimethylaminomethylidene)propane-1,3-dione

C20H24F3NO2S — CID 54541976

IUPAC1-[2-butan-2-ylsulfanyl-4-(trifluoromethyl)phenyl]-3-cyclopropyl-2-(dimethylaminomethylidene)propane-1,3-dione
SMILESCCC(C)Sc1cc(C(F)(F)F)ccc1C(=O)C(=CN(C)C)C(=O)C1CC1
InChIInChI=1S/C20H24F3NO2S/c1-5-12(2)27-17-10-14(20(21,22)23)8-9-15(17)19(26)16(11-24(3)4)18(25)13-6-7-13/h8-13H,5-7H2,1-4H3
InChIKeyZDVYAFXSHVDKQO-UHFFFAOYSA-N
MW399.48 g/mol
LogP5.20
Rot. Bonds8

About 1-[2-butan-2-ylsulfanyl-4-(trifluoromethyl)phenyl]-3-cyclopropyl-2-(dimethylaminomethylidene)propane-1,3-dione

1-[2-butan-2-ylsulfanyl-4-(trifluoromethyl)phenyl]-3-cyclopropyl-2-(dimethylaminomethylidene)propane-1,3-dione (PubChem CID 54541976) has the molecular formula C20H24F3NO2S and a molecular weight of 399.48 g/mol. Its IUPAC name is 1-[2-butan-2-ylsulfanyl-4-(trifluoromethyl)phenyl]-3-cyclopropyl-2-(dimethylaminomethylidene)propane-1,3-dione.

Molecular Properties

Compound Name1-[2-butan-2-ylsulfanyl-4-(trifluoromethyl)phenyl]-3-cyclopropyl-2-(dimethylaminomethylidene)propane-1,3-dione
PubChem CID54541976
Molecular FormulaC20H24F3NO2S
Molecular Weight399.48 g/mol
Exact Mass399.15
IUPAC Name1-[2-butan-2-ylsulfanyl-4-(trifluoromethyl)phenyl]-3-cyclopropyl-2-(dimethylaminomethylidene)propane-1,3-dione
SMILESCCC(C)Sc1cc(C(F)(F)F)ccc1C(=O)C(=CN(C)C)C(=O)C1CC1
InChIInChI=1S/C20H24F3NO2S/c1-5-12(2)27-17-10-14(20(21,22)23)8-9-15(17)19(26)16(11-24(3)4)18(25)13-6-7-13/h8-13H,5-7H2,1-4H3
InChIKeyZDVYAFXSHVDKQO-UHFFFAOYSA-N
XLogP5.20
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.48
LogP ≤ 55.20
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-butan-2-ylsulfanyl-4-(trifluoromethyl)phenyl]-3-cyclopropyl-2-(dimethylaminomethylidene)propane-1,3-dione?
The IUPAC name of 1-[2-butan-2-ylsulfanyl-4-(trifluoromethyl)phenyl]-3-cyclopropyl-2-(dimethylaminomethylidene)propane-1,3-dione (CID 54541976) is 1-[2-butan-2-ylsulfanyl-4-(trifluoromethyl)phenyl]-3-cyclopropyl-2-(dimethylaminomethylidene)propane-1,3-dione.
What is the SMILES notation for 1-[2-butan-2-ylsulfanyl-4-(trifluoromethyl)phenyl]-3-cyclopropyl-2-(dimethylaminomethylidene)propane-1,3-dione?
The canonical SMILES for 1-[2-butan-2-ylsulfanyl-4-(trifluoromethyl)phenyl]-3-cyclopropyl-2-(dimethylaminomethylidene)propane-1,3-dione is CCC(C)Sc1cc(C(F)(F)F)ccc1C(=O)C(=CN(C)C)C(=O)C1CC1.
What is the InChIKey of 1-[2-butan-2-ylsulfanyl-4-(trifluoromethyl)phenyl]-3-cyclopropyl-2-(dimethylaminomethylidene)propane-1,3-dione?
The InChIKey is ZDVYAFXSHVDKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3NO2S/c1-5-12(2)27-17-10-14(20(21,22)23)8-9-15(17)19(26)16(11-24(3)4)18(25)13-6-7-13/h8-13H,5-7H2,1-4H3.
What are the key properties of 1-[2-butan-2-ylsulfanyl-4-(trifluoromethyl)phenyl]-3-cyclopropyl-2-(dimethylaminomethylidene)propane-1,3-dione?
1-[2-butan-2-ylsulfanyl-4-(trifluoromethyl)phenyl]-3-cyclopropyl-2-(dimethylaminomethylidene)propane-1,3-dione has a molecular weight of 399.48 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-butan-2-ylsulfanyl-4-(trifluoromethyl)phenyl]-3-cyclopropyl-2-(dimethylaminomethylidene)propane-1,3-dione is sourced from PubChem (CID 54541976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).