(E)-3-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1-(4-chlorophenyl)prop-2-en-1-one

C17H9ClF6OS — CID 6181983

IUPAC(E)-3-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1-(4-chlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/Sc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)cc1
InChIInChI=1S/C17H9ClF6OS/c18-13-3-1-10(2-4-13)15(25)5-6-26-14-8-11(16(19,20)21)7-12(9-14)17(22,23)24/h1-9H/b6-5+
InChIKeyZJXHIUMSGGJZJZ-AATRIKPKSA-N
MW410.77 g/mol
LogP6.87
Rot. Bonds4

About (E)-3-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1-(4-chlorophenyl)prop-2-en-1-one

(E)-3-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1-(4-chlorophenyl)prop-2-en-1-one (PubChem CID 6181983) has the molecular formula C17H9ClF6OS and a molecular weight of 410.77 g/mol. Its IUPAC name is (E)-3-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1-(4-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1-(4-chlorophenyl)prop-2-en-1-one
PubChem CID6181983
Molecular FormulaC17H9ClF6OS
Molecular Weight410.77 g/mol
Exact Mass410.00
IUPAC Name(E)-3-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1-(4-chlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/Sc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)cc1
InChIInChI=1S/C17H9ClF6OS/c18-13-3-1-10(2-4-13)15(25)5-6-26-14-8-11(16(19,20)21)7-12(9-14)17(22,23)24/h1-9H/b6-5+
InChIKeyZJXHIUMSGGJZJZ-AATRIKPKSA-N
XLogP6.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.77
LogP ≤ 56.87
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-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1-(4-chlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1-(4-chlorophenyl)prop-2-en-1-one (CID 6181983) is (E)-3-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1-(4-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1-(4-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1-(4-chlorophenyl)prop-2-en-1-one is O=C(/C=C/Sc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1-(4-chlorophenyl)prop-2-en-1-one?
The InChIKey is ZJXHIUMSGGJZJZ-AATRIKPKSA-N. The full InChI is InChI=1S/C17H9ClF6OS/c18-13-3-1-10(2-4-13)15(25)5-6-26-14-8-11(16(19,20)21)7-12(9-14)17(22,23)24/h1-9H/b6-5+.
What are the key properties of (E)-3-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1-(4-chlorophenyl)prop-2-en-1-one?
(E)-3-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1-(4-chlorophenyl)prop-2-en-1-one has a molecular weight of 410.77 g/mol, XLogP of 6.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1-(4-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 6181983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).