(E)-3-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

C16H11F3OS — CID 175599105

IUPAC(E)-3-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/Sc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H11F3OS/c17-16(18,19)13-8-6-12(7-9-13)15(20)10-11-21-14-4-2-1-3-5-14/h1-11H/b11-10+
InChIKeyONGIEBPQRCQYMF-ZHACJKMWSA-N
MW308.32 g/mol
LogP5.19
Rot. Bonds4

About (E)-3-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-3-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 175599105) has the molecular formula C16H11F3OS and a molecular weight of 308.32 g/mol. Its IUPAC name is (E)-3-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID175599105
Molecular FormulaC16H11F3OS
Molecular Weight308.32 g/mol
Exact Mass308.05
IUPAC Name(E)-3-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/Sc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H11F3OS/c17-16(18,19)13-8-6-12(7-9-13)15(20)10-11-21-14-4-2-1-3-5-14/h1-11H/b11-10+
InChIKeyONGIEBPQRCQYMF-ZHACJKMWSA-N
XLogP5.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.32
LogP ≤ 55.19
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 (E)-3-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 175599105) is (E)-3-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(/C=C/Sc1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-3-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is ONGIEBPQRCQYMF-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H11F3OS/c17-16(18,19)13-8-6-12(7-9-13)15(20)10-11-21-14-4-2-1-3-5-14/h1-11H/b11-10+.
What are the key properties of (E)-3-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-3-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 308.32 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 175599105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).