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

C6H7F3OS2 — CID 14127909

IUPAC1,1,1-trifluoro-4,4-bis(methylsulfanyl)but-3-en-2-one
SMILESCSC(=CC(=O)C(F)(F)F)SC
InChIInChI=1S/C6H7F3OS2/c1-11-5(12-2)3-4(10)6(7,8)9/h3H,1-2H3
InChIKeyIIQBZHSAQAFGND-UHFFFAOYSA-N
MW216.25 g/mol
LogP2.69
Rot. Bonds3

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

1,1,1-trifluoro-4,4-bis(methylsulfanyl)but-3-en-2-one (PubChem CID 14127909) has the molecular formula C6H7F3OS2 and a molecular weight of 216.25 g/mol. Its IUPAC name is 1,1,1-trifluoro-4,4-bis(methylsulfanyl)but-3-en-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4,4-bis(methylsulfanyl)but-3-en-2-one
PubChem CID14127909
Molecular FormulaC6H7F3OS2
Molecular Weight216.25 g/mol
Exact Mass215.99
IUPAC Name1,1,1-trifluoro-4,4-bis(methylsulfanyl)but-3-en-2-one
SMILESCSC(=CC(=O)C(F)(F)F)SC
InChIInChI=1S/C6H7F3OS2/c1-11-5(12-2)3-4(10)6(7,8)9/h3H,1-2H3
InChIKeyIIQBZHSAQAFGND-UHFFFAOYSA-N
XLogP2.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.25
LogP ≤ 52.69
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(methylsulfanyl)but-3-en-2-one?
The IUPAC name of 1,1,1-trifluoro-4,4-bis(methylsulfanyl)but-3-en-2-one (CID 14127909) is 1,1,1-trifluoro-4,4-bis(methylsulfanyl)but-3-en-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4,4-bis(methylsulfanyl)but-3-en-2-one?
The canonical SMILES for 1,1,1-trifluoro-4,4-bis(methylsulfanyl)but-3-en-2-one is CSC(=CC(=O)C(F)(F)F)SC.
What is the InChIKey of 1,1,1-trifluoro-4,4-bis(methylsulfanyl)but-3-en-2-one?
The InChIKey is IIQBZHSAQAFGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3OS2/c1-11-5(12-2)3-4(10)6(7,8)9/h3H,1-2H3.
What are the key properties of 1,1,1-trifluoro-4,4-bis(methylsulfanyl)but-3-en-2-one?
1,1,1-trifluoro-4,4-bis(methylsulfanyl)but-3-en-2-one has a molecular weight of 216.25 g/mol, XLogP of 2.69, 3 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(methylsulfanyl)but-3-en-2-one is sourced from PubChem (CID 14127909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).