(E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,3-dichlorophenyl)prop-2-en-1-one

C22H14Cl4OS — CID 52944589

IUPAC(E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,3-dichlorophenyl)prop-2-en-1-one
SMILESO=C(/C(=C\c1cccc(Cl)c1Cl)SCc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H14Cl4OS/c23-17-8-4-14(5-9-17)13-28-20(12-16-2-1-3-19(25)21(16)26)22(27)15-6-10-18(24)11-7-15/h1-12H,13H2/b20-12+
InChIKeyVLGLSFOQIGMQKG-UDWIEESQSA-N
MW468.23 g/mol
LogP8.46
Rot. Bonds6

About (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,3-dichlorophenyl)prop-2-en-1-one

(E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,3-dichlorophenyl)prop-2-en-1-one (PubChem CID 52944589) has the molecular formula C22H14Cl4OS and a molecular weight of 468.23 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,3-dichlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,3-dichlorophenyl)prop-2-en-1-one
PubChem CID52944589
Molecular FormulaC22H14Cl4OS
Molecular Weight468.23 g/mol
Exact Mass465.95
IUPAC Name(E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,3-dichlorophenyl)prop-2-en-1-one
SMILESO=C(/C(=C\c1cccc(Cl)c1Cl)SCc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H14Cl4OS/c23-17-8-4-14(5-9-17)13-28-20(12-16-2-1-3-19(25)21(16)26)22(27)15-6-10-18(24)11-7-15/h1-12H,13H2/b20-12+
InChIKeyVLGLSFOQIGMQKG-UDWIEESQSA-N
XLogP8.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.23
LogP ≤ 58.46
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)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,3-dichlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,3-dichlorophenyl)prop-2-en-1-one (CID 52944589) is (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,3-dichlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,3-dichlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,3-dichlorophenyl)prop-2-en-1-one is O=C(/C(=C\c1cccc(Cl)c1Cl)SCc1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,3-dichlorophenyl)prop-2-en-1-one?
The InChIKey is VLGLSFOQIGMQKG-UDWIEESQSA-N. The full InChI is InChI=1S/C22H14Cl4OS/c23-17-8-4-14(5-9-17)13-28-20(12-16-2-1-3-19(25)21(16)26)22(27)15-6-10-18(24)11-7-15/h1-12H,13H2/b20-12+.
What are the key properties of (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,3-dichlorophenyl)prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,3-dichlorophenyl)prop-2-en-1-one has a molecular weight of 468.23 g/mol, XLogP of 8.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,3-dichlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 52944589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).