(E)-4-(pentafluoro-λ6-sulfanyl)but-3-en-2-one

C4H5F5OS — CID 101391808

IUPAC(E)-4-(pentafluoro-λ6-sulfanyl)but-3-en-2-one
SMILESCC(=O)/C=C/S(F)(F)(F)(F)F
InChIInChI=1S/C4H5F5OS/c1-4(10)2-3-11(5,6,7,8)9/h2-3H,1H3/b3-2+
InChIKeyKJWWILHLAROASL-NSCUHMNNSA-N
MW196.14 g/mol
LogP3.39
Rot. Bonds2

About (E)-4-(pentafluoro-λ6-sulfanyl)but-3-en-2-one

(E)-4-(pentafluoro-λ6-sulfanyl)but-3-en-2-one (PubChem CID 101391808) has the molecular formula C4H5F5OS and a molecular weight of 196.14 g/mol. Its IUPAC name is (E)-4-(pentafluoro-λ6-sulfanyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(pentafluoro-λ6-sulfanyl)but-3-en-2-one
PubChem CID101391808
Molecular FormulaC4H5F5OS
Molecular Weight196.14 g/mol
Exact Mass196.00
IUPAC Name(E)-4-(pentafluoro-λ6-sulfanyl)but-3-en-2-one
SMILESCC(=O)/C=C/S(F)(F)(F)(F)F
InChIInChI=1S/C4H5F5OS/c1-4(10)2-3-11(5,6,7,8)9/h2-3H,1H3/b3-2+
InChIKeyKJWWILHLAROASL-NSCUHMNNSA-N
XLogP3.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.14
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-(pentafluoro-λ6-sulfanyl)but-3-en-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-(pentafluoro-λ6-sulfanyl)but-3-en-2-one?
The IUPAC name of (E)-4-(pentafluoro-λ6-sulfanyl)but-3-en-2-one (CID 101391808) is (E)-4-(pentafluoro-λ6-sulfanyl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(pentafluoro-λ6-sulfanyl)but-3-en-2-one?
The canonical SMILES for (E)-4-(pentafluoro-λ6-sulfanyl)but-3-en-2-one is CC(=O)/C=C/S(F)(F)(F)(F)F.
What is the InChIKey of (E)-4-(pentafluoro-λ6-sulfanyl)but-3-en-2-one?
The InChIKey is KJWWILHLAROASL-NSCUHMNNSA-N. The full InChI is InChI=1S/C4H5F5OS/c1-4(10)2-3-11(5,6,7,8)9/h2-3H,1H3/b3-2+.
What are the key properties of (E)-4-(pentafluoro-λ6-sulfanyl)but-3-en-2-one?
(E)-4-(pentafluoro-λ6-sulfanyl)but-3-en-2-one has a molecular weight of 196.14 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(pentafluoro-λ6-sulfanyl)but-3-en-2-one is sourced from PubChem (CID 101391808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).