1,1,1-trifluoro-4-methylsulfanylbut-3-en-2-one

C5H5F3OS — CID 57358203

IUPAC1,1,1-trifluoro-4-methylsulfanylbut-3-en-2-one
SMILESCSC=CC(=O)C(F)(F)F
InChIInChI=1S/C5H5F3OS/c1-10-3-2-4(9)5(6,7)8/h2-3H,1H3
InChIKeyKTHAYNCBTQGQKF-UHFFFAOYSA-N
MW170.16 g/mol
LogP1.99
Rot. Bonds2

About 1,1,1-trifluoro-4-methylsulfanylbut-3-en-2-one

1,1,1-trifluoro-4-methylsulfanylbut-3-en-2-one (PubChem CID 57358203) has the molecular formula C5H5F3OS and a molecular weight of 170.16 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-methylsulfanylbut-3-en-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-methylsulfanylbut-3-en-2-one
PubChem CID57358203
Molecular FormulaC5H5F3OS
Molecular Weight170.16 g/mol
Exact Mass170.00
IUPAC Name1,1,1-trifluoro-4-methylsulfanylbut-3-en-2-one
SMILESCSC=CC(=O)C(F)(F)F
InChIInChI=1S/C5H5F3OS/c1-10-3-2-4(9)5(6,7)8/h2-3H,1H3
InChIKeyKTHAYNCBTQGQKF-UHFFFAOYSA-N
XLogP1.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methylsulfanylbut-3-en-2-one?
The IUPAC name of 1,1,1-trifluoro-4-methylsulfanylbut-3-en-2-one (CID 57358203) is 1,1,1-trifluoro-4-methylsulfanylbut-3-en-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-methylsulfanylbut-3-en-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-methylsulfanylbut-3-en-2-one is CSC=CC(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-methylsulfanylbut-3-en-2-one?
The InChIKey is KTHAYNCBTQGQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3OS/c1-10-3-2-4(9)5(6,7)8/h2-3H,1H3.
What are the key properties of 1,1,1-trifluoro-4-methylsulfanylbut-3-en-2-one?
1,1,1-trifluoro-4-methylsulfanylbut-3-en-2-one has a molecular weight of 170.16 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-methylsulfanylbut-3-en-2-one is sourced from PubChem (CID 57358203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).