1,1,1-trifluoro-4,4-bis(phenylsulfanyl)but-3-en-2-one

C16H11F3OS2 — CID 17389991

IUPAC1,1,1-trifluoro-4,4-bis(phenylsulfanyl)but-3-en-2-one
SMILESO=C(C=C(Sc1ccccc1)Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C16H11F3OS2/c17-16(18,19)14(20)11-15(21-12-7-3-1-4-8-12)22-13-9-5-2-6-10-13/h1-11H
InChIKeyPDCMALAZNDNDJP-UHFFFAOYSA-N
MW340.39 g/mol
LogP5.54
Rot. Bonds5

About 1,1,1-trifluoro-4,4-bis(phenylsulfanyl)but-3-en-2-one

1,1,1-trifluoro-4,4-bis(phenylsulfanyl)but-3-en-2-one (PubChem CID 17389991) has the molecular formula C16H11F3OS2 and a molecular weight of 340.39 g/mol. Its IUPAC name is 1,1,1-trifluoro-4,4-bis(phenylsulfanyl)but-3-en-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4,4-bis(phenylsulfanyl)but-3-en-2-one
PubChem CID17389991
Molecular FormulaC16H11F3OS2
Molecular Weight340.39 g/mol
Exact Mass340.02
IUPAC Name1,1,1-trifluoro-4,4-bis(phenylsulfanyl)but-3-en-2-one
SMILESO=C(C=C(Sc1ccccc1)Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C16H11F3OS2/c17-16(18,19)14(20)11-15(21-12-7-3-1-4-8-12)22-13-9-5-2-6-10-13/h1-11H
InChIKeyPDCMALAZNDNDJP-UHFFFAOYSA-N
XLogP5.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.39
LogP ≤ 55.54
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 1,1,1-trifluoro-4,4-bis(phenylsulfanyl)but-3-en-2-one?
The IUPAC name of 1,1,1-trifluoro-4,4-bis(phenylsulfanyl)but-3-en-2-one (CID 17389991) is 1,1,1-trifluoro-4,4-bis(phenylsulfanyl)but-3-en-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4,4-bis(phenylsulfanyl)but-3-en-2-one?
The canonical SMILES for 1,1,1-trifluoro-4,4-bis(phenylsulfanyl)but-3-en-2-one is O=C(C=C(Sc1ccccc1)Sc1ccccc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4,4-bis(phenylsulfanyl)but-3-en-2-one?
The InChIKey is PDCMALAZNDNDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3OS2/c17-16(18,19)14(20)11-15(21-12-7-3-1-4-8-12)22-13-9-5-2-6-10-13/h1-11H.
What are the key properties of 1,1,1-trifluoro-4,4-bis(phenylsulfanyl)but-3-en-2-one?
1,1,1-trifluoro-4,4-bis(phenylsulfanyl)but-3-en-2-one has a molecular weight of 340.39 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4,4-bis(phenylsulfanyl)but-3-en-2-one is sourced from PubChem (CID 17389991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).