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

C23H18Cl2OS2 — CID 52947072

IUPAC(E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(/C=C(/SCc2ccc(Cl)cc2)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H18Cl2OS2/c1-27-21-12-4-16(5-13-21)14-22(23(26)18-6-10-20(25)11-7-18)28-15-17-2-8-19(24)9-3-17/h2-14H,15H2,1H3/b22-14+
InChIKeyUFJJUFQRISEPAP-HYARGMPZSA-N
MW445.44 g/mol
LogP7.87
Rot. Bonds7

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

(E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 52947072) has the molecular formula C23H18Cl2OS2 and a molecular weight of 445.44 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
PubChem CID52947072
Molecular FormulaC23H18Cl2OS2
Molecular Weight445.44 g/mol
Exact Mass444.02
IUPAC Name(E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(/C=C(/SCc2ccc(Cl)cc2)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H18Cl2OS2/c1-27-21-12-4-16(5-13-21)14-22(23(26)18-6-10-20(25)11-7-18)28-15-17-2-8-19(24)9-3-17/h2-14H,15H2,1H3/b22-14+
InChIKeyUFJJUFQRISEPAP-HYARGMPZSA-N
XLogP7.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.44
LogP ≤ 57.87
H-Bond Donors ≤ 50
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 (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one (CID 52947072) is (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one is CSc1ccc(/C=C(/SCc2ccc(Cl)cc2)C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is UFJJUFQRISEPAP-HYARGMPZSA-N. The full InChI is InChI=1S/C23H18Cl2OS2/c1-27-21-12-4-16(5-13-21)14-22(23(26)18-6-10-20(25)11-7-18)28-15-17-2-8-19(24)9-3-17/h2-14H,15H2,1H3/b22-14+.
What are the key properties of (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 445.44 g/mol, XLogP of 7.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 52947072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).