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

C22H16Cl2OS — CID 24957804

IUPAC(E)-1,3-bis(4-chlorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
SMILESCc1ccc(S/C(=C/c2ccc(Cl)cc2)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H16Cl2OS/c1-15-2-12-20(13-3-15)26-21(14-16-4-8-18(23)9-5-16)22(25)17-6-10-19(24)11-7-17/h2-14H,1H3/b21-14+
InChIKeyYQQZBMHDPKUFHP-KGENOOAVSA-N
MW399.34 g/mol
LogP7.32
Rot. Bonds5

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

(E)-1,3-bis(4-chlorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one (PubChem CID 24957804) has the molecular formula C22H16Cl2OS and a molecular weight of 399.34 g/mol. Its IUPAC name is (E)-1,3-bis(4-chlorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1,3-bis(4-chlorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
PubChem CID24957804
Molecular FormulaC22H16Cl2OS
Molecular Weight399.34 g/mol
Exact Mass398.03
IUPAC Name(E)-1,3-bis(4-chlorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
SMILESCc1ccc(S/C(=C/c2ccc(Cl)cc2)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H16Cl2OS/c1-15-2-12-20(13-3-15)26-21(14-16-4-8-18(23)9-5-16)22(25)17-6-10-19(24)11-7-17/h2-14H,1H3/b21-14+
InChIKeyYQQZBMHDPKUFHP-KGENOOAVSA-N
XLogP7.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.34
LogP ≤ 57.32
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-methylphenyl)sulfanylprop-2-en-1-one?
The IUPAC name of (E)-1,3-bis(4-chlorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one (CID 24957804) is (E)-1,3-bis(4-chlorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one.
What is the SMILES notation for (E)-1,3-bis(4-chlorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one?
The canonical SMILES for (E)-1,3-bis(4-chlorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one is Cc1ccc(S/C(=C/c2ccc(Cl)cc2)C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-1,3-bis(4-chlorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one?
The InChIKey is YQQZBMHDPKUFHP-KGENOOAVSA-N. The full InChI is InChI=1S/C22H16Cl2OS/c1-15-2-12-20(13-3-15)26-21(14-16-4-8-18(23)9-5-16)22(25)17-6-10-19(24)11-7-17/h2-14H,1H3/b21-14+.
What are the key properties of (E)-1,3-bis(4-chlorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one?
(E)-1,3-bis(4-chlorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one has a molecular weight of 399.34 g/mol, XLogP of 7.32, 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-methylphenyl)sulfanylprop-2-en-1-one is sourced from PubChem (CID 24957804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).