(E)-4-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethenylsulfinyl]but-3-en-2-one

C18H14Cl2O2S — CID 69483889

IUPAC(E)-4-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethenylsulfinyl]but-3-en-2-one
SMILESCC(=O)/C=C(\c1ccc(Cl)cc1)S(=O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C18H14Cl2O2S/c1-13(21)12-18(15-4-8-17(20)9-5-15)23(22)11-10-14-2-6-16(19)7-3-14/h2-12H,1H3/b11-10?,18-12+
InChIKeyBDTAILDGTAJCLZ-YVIHWHMPSA-N
MW365.28 g/mol
LogP5.34
Rot. Bonds5

About (E)-4-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethenylsulfinyl]but-3-en-2-one

(E)-4-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethenylsulfinyl]but-3-en-2-one (PubChem CID 69483889) has the molecular formula C18H14Cl2O2S and a molecular weight of 365.28 g/mol. Its IUPAC name is (E)-4-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethenylsulfinyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethenylsulfinyl]but-3-en-2-one
PubChem CID69483889
Molecular FormulaC18H14Cl2O2S
Molecular Weight365.28 g/mol
Exact Mass364.01
IUPAC Name(E)-4-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethenylsulfinyl]but-3-en-2-one
SMILESCC(=O)/C=C(\c1ccc(Cl)cc1)S(=O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C18H14Cl2O2S/c1-13(21)12-18(15-4-8-17(20)9-5-15)23(22)11-10-14-2-6-16(19)7-3-14/h2-12H,1H3/b11-10?,18-12+
InChIKeyBDTAILDGTAJCLZ-YVIHWHMPSA-N
XLogP5.34
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.28
LogP ≤ 55.34
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)-4-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethenylsulfinyl]but-3-en-2-one?
The IUPAC name of (E)-4-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethenylsulfinyl]but-3-en-2-one (CID 69483889) is (E)-4-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethenylsulfinyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethenylsulfinyl]but-3-en-2-one?
The canonical SMILES for (E)-4-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethenylsulfinyl]but-3-en-2-one is CC(=O)/C=C(\c1ccc(Cl)cc1)S(=O)C=Cc1ccc(Cl)cc1.
What is the InChIKey of (E)-4-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethenylsulfinyl]but-3-en-2-one?
The InChIKey is BDTAILDGTAJCLZ-YVIHWHMPSA-N. The full InChI is InChI=1S/C18H14Cl2O2S/c1-13(21)12-18(15-4-8-17(20)9-5-15)23(22)11-10-14-2-6-16(19)7-3-14/h2-12H,1H3/b11-10?,18-12+.
What are the key properties of (E)-4-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethenylsulfinyl]but-3-en-2-one?
(E)-4-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethenylsulfinyl]but-3-en-2-one has a molecular weight of 365.28 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethenylsulfinyl]but-3-en-2-one is sourced from PubChem (CID 69483889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).