(E)-1,3-bis(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylprop-2-en-1-one

C21H13Cl3OS — CID 24961833

IUPAC(E)-1,3-bis(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylprop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(Cl)cc1)Sc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H13Cl3OS/c22-16-5-1-14(2-6-16)13-20(26-19-11-9-18(24)10-12-19)21(25)15-3-7-17(23)8-4-15/h1-13H/b20-13+
InChIKeyVOYXKZLFAGEDNY-DEDYPNTBSA-N
MW419.76 g/mol
LogP7.66
Rot. Bonds5

About (E)-1,3-bis(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylprop-2-en-1-one

(E)-1,3-bis(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylprop-2-en-1-one (PubChem CID 24961833) has the molecular formula C21H13Cl3OS and a molecular weight of 419.76 g/mol. Its IUPAC name is (E)-1,3-bis(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1,3-bis(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylprop-2-en-1-one
PubChem CID24961833
Molecular FormulaC21H13Cl3OS
Molecular Weight419.76 g/mol
Exact Mass417.98
IUPAC Name(E)-1,3-bis(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylprop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(Cl)cc1)Sc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H13Cl3OS/c22-16-5-1-14(2-6-16)13-20(26-19-11-9-18(24)10-12-19)21(25)15-3-7-17(23)8-4-15/h1-13H/b20-13+
InChIKeyVOYXKZLFAGEDNY-DEDYPNTBSA-N
XLogP7.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.76
LogP ≤ 57.66
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)-1,3-bis(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylprop-2-en-1-one?
The IUPAC name of (E)-1,3-bis(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylprop-2-en-1-one (CID 24961833) is (E)-1,3-bis(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylprop-2-en-1-one.
What is the SMILES notation for (E)-1,3-bis(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylprop-2-en-1-one?
The canonical SMILES for (E)-1,3-bis(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylprop-2-en-1-one is O=C(/C(=C\c1ccc(Cl)cc1)Sc1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (E)-1,3-bis(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylprop-2-en-1-one?
The InChIKey is VOYXKZLFAGEDNY-DEDYPNTBSA-N. The full InChI is InChI=1S/C21H13Cl3OS/c22-16-5-1-14(2-6-16)13-20(26-19-11-9-18(24)10-12-19)21(25)15-3-7-17(23)8-4-15/h1-13H/b20-13+.
What are the key properties of (E)-1,3-bis(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylprop-2-en-1-one?
(E)-1,3-bis(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylprop-2-en-1-one has a molecular weight of 419.76 g/mol, XLogP of 7.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,3-bis(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylprop-2-en-1-one is sourced from PubChem (CID 24961833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).