(E)-1-phenyl-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]prop-2-en-1-one

C15H10F3NOS — CID 5375721

IUPAC(E)-1-phenyl-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]prop-2-en-1-one
SMILESO=C(/C=C/Sc1ccc(C(F)(F)F)cn1)c1ccccc1
InChIInChI=1S/C15H10F3NOS/c16-15(17,18)12-6-7-14(19-10-12)21-9-8-13(20)11-4-2-1-3-5-11/h1-10H/b9-8+
InChIKeyVQADHTMMDKNDPC-CMDGGOBGSA-N
MW309.31 g/mol
LogP4.59
Rot. Bonds4

About (E)-1-phenyl-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]prop-2-en-1-one

(E)-1-phenyl-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]prop-2-en-1-one (PubChem CID 5375721) has the molecular formula C15H10F3NOS and a molecular weight of 309.31 g/mol. Its IUPAC name is (E)-1-phenyl-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-phenyl-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]prop-2-en-1-one
PubChem CID5375721
Molecular FormulaC15H10F3NOS
Molecular Weight309.31 g/mol
Exact Mass309.04
IUPAC Name(E)-1-phenyl-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]prop-2-en-1-one
SMILESO=C(/C=C/Sc1ccc(C(F)(F)F)cn1)c1ccccc1
InChIInChI=1S/C15H10F3NOS/c16-15(17,18)12-6-7-14(19-10-12)21-9-8-13(20)11-4-2-1-3-5-11/h1-10H/b9-8+
InChIKeyVQADHTMMDKNDPC-CMDGGOBGSA-N
XLogP4.59
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-1-phenyl-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]prop-2-en-1-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)-1-phenyl-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]prop-2-en-1-one?
The IUPAC name of (E)-1-phenyl-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]prop-2-en-1-one (CID 5375721) is (E)-1-phenyl-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-phenyl-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-phenyl-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]prop-2-en-1-one is O=C(/C=C/Sc1ccc(C(F)(F)F)cn1)c1ccccc1.
What is the InChIKey of (E)-1-phenyl-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]prop-2-en-1-one?
The InChIKey is VQADHTMMDKNDPC-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H10F3NOS/c16-15(17,18)12-6-7-14(19-10-12)21-9-8-13(20)11-4-2-1-3-5-11/h1-10H/b9-8+.
What are the key properties of (E)-1-phenyl-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]prop-2-en-1-one?
(E)-1-phenyl-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]prop-2-en-1-one has a molecular weight of 309.31 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-phenyl-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]prop-2-en-1-one is sourced from PubChem (CID 5375721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).