2-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one

C18H15F3O2S — CID 101135737

IUPAC2-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one
SMILESC=C(C(=O)c1ccccc1SC)C(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H15F3O2S/c1-11(17(23)14-5-3-4-6-15(14)24-2)16(22)12-7-9-13(10-8-12)18(19,20)21/h3-10,16,22H,1H2,2H3
InChIKeyITPDTIXMLMKNDQ-UHFFFAOYSA-N
MW352.38 g/mol
LogP4.90
Rot. Bonds5

About 2-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one

2-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 101135737) has the molecular formula C18H15F3O2S and a molecular weight of 352.38 g/mol. Its IUPAC name is 2-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name2-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one
PubChem CID101135737
Molecular FormulaC18H15F3O2S
Molecular Weight352.38 g/mol
Exact Mass352.07
IUPAC Name2-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one
SMILESC=C(C(=O)c1ccccc1SC)C(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H15F3O2S/c1-11(17(23)14-5-3-4-6-15(14)24-2)16(22)12-7-9-13(10-8-12)18(19,20)21/h3-10,16,22H,1H2,2H3
InChIKeyITPDTIXMLMKNDQ-UHFFFAOYSA-N
XLogP4.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 54.90
H-Bond Donors ≤ 51
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 2-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of 2-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one (CID 101135737) is 2-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for 2-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for 2-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one is C=C(C(=O)c1ccccc1SC)C(O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is ITPDTIXMLMKNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3O2S/c1-11(17(23)14-5-3-4-6-15(14)24-2)16(22)12-7-9-13(10-8-12)18(19,20)21/h3-10,16,22H,1H2,2H3.
What are the key properties of 2-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one?
2-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 352.38 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 101135737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).