(E)-6-[3-(trifluoromethyl)phenyl]sulfanylhex-4-en-2-one

C13H13F3OS — CID 123528445

IUPAC(E)-6-[3-(trifluoromethyl)phenyl]sulfanylhex-4-en-2-one
SMILESCC(=O)C/C=C/CSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H13F3OS/c1-10(17)5-2-3-8-18-12-7-4-6-11(9-12)13(14,15)16/h2-4,6-7,9H,5,8H2,1H3/b3-2+
InChIKeyQBSSYBUQNLVGDX-NSCUHMNNSA-N
MW274.31 g/mol
LogP4.33
Rot. Bonds5

About (E)-6-[3-(trifluoromethyl)phenyl]sulfanylhex-4-en-2-one

(E)-6-[3-(trifluoromethyl)phenyl]sulfanylhex-4-en-2-one (PubChem CID 123528445) has the molecular formula C13H13F3OS and a molecular weight of 274.31 g/mol. Its IUPAC name is (E)-6-[3-(trifluoromethyl)phenyl]sulfanylhex-4-en-2-one.

Molecular Properties

Compound Name(E)-6-[3-(trifluoromethyl)phenyl]sulfanylhex-4-en-2-one
PubChem CID123528445
Molecular FormulaC13H13F3OS
Molecular Weight274.31 g/mol
Exact Mass274.06
IUPAC Name(E)-6-[3-(trifluoromethyl)phenyl]sulfanylhex-4-en-2-one
SMILESCC(=O)C/C=C/CSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H13F3OS/c1-10(17)5-2-3-8-18-12-7-4-6-11(9-12)13(14,15)16/h2-4,6-7,9H,5,8H2,1H3/b3-2+
InChIKeyQBSSYBUQNLVGDX-NSCUHMNNSA-N
XLogP4.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-6-[3-(trifluoromethyl)phenyl]sulfanylhex-4-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

Related Compounds

N-(4-acetamidophenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 7484943
3-[3-(trifluoromethyl)phenyl]sulfanylpropanoic acid
CID 2817407
2-[3-(trifluoromethyl)phenyl]sulfanylacetohydrazide
CID 60651104
methyl 2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanoate
CID 79629435
N,N-dimethyl-1-[3-(trifluoromethyl)phenyl]sulfanylmethanamine
CID 170424534
methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbutanoate
CID 43378316
3-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid
CID 60987003
2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid
CID 62638705
2-methyl-2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid
CID 62822309
N-(propan-2-ylcarbamoyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 2591950
1-[3-(trifluoromethyl)phenoxy]propan-2-one
CID 14574936
1-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylethanone
CID 173184639

Frequently Asked Questions

What is the IUPAC name of (E)-6-[3-(trifluoromethyl)phenyl]sulfanylhex-4-en-2-one?
The IUPAC name of (E)-6-[3-(trifluoromethyl)phenyl]sulfanylhex-4-en-2-one (CID 123528445) is (E)-6-[3-(trifluoromethyl)phenyl]sulfanylhex-4-en-2-one.
What is the SMILES notation for (E)-6-[3-(trifluoromethyl)phenyl]sulfanylhex-4-en-2-one?
The canonical SMILES for (E)-6-[3-(trifluoromethyl)phenyl]sulfanylhex-4-en-2-one is CC(=O)C/C=C/CSc1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-6-[3-(trifluoromethyl)phenyl]sulfanylhex-4-en-2-one?
The InChIKey is QBSSYBUQNLVGDX-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H13F3OS/c1-10(17)5-2-3-8-18-12-7-4-6-11(9-12)13(14,15)16/h2-4,6-7,9H,5,8H2,1H3/b3-2+.
What are the key properties of (E)-6-[3-(trifluoromethyl)phenyl]sulfanylhex-4-en-2-one?
(E)-6-[3-(trifluoromethyl)phenyl]sulfanylhex-4-en-2-one has a molecular weight of 274.31 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[3-(trifluoromethyl)phenyl]sulfanylhex-4-en-2-one is sourced from PubChem (CID 123528445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).