(E)-1-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one

C24H21BrO3S2 — CID 52949010

IUPAC(E)-1-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(/C=C(\C(=O)c2ccc(Br)cc2)S(=O)(=O)Cc2ccc(C)cc2)cc1
InChIInChI=1S/C24H21BrO3S2/c1-17-3-5-19(6-4-17)16-30(27,28)23(15-18-7-13-22(29-2)14-8-18)24(26)20-9-11-21(25)12-10-20/h3-15H,16H2,1-2H3/b23-15+
InChIKeyDTAWIMQMZWUXSB-HZHRSRAPSA-N
MW501.47 g/mol
LogP6.32
Rot. Bonds7

About (E)-1-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one

(E)-1-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 52949010) has the molecular formula C24H21BrO3S2 and a molecular weight of 501.47 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
PubChem CID52949010
Molecular FormulaC24H21BrO3S2
Molecular Weight501.47 g/mol
Exact Mass500.01
IUPAC Name(E)-1-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(/C=C(\C(=O)c2ccc(Br)cc2)S(=O)(=O)Cc2ccc(C)cc2)cc1
InChIInChI=1S/C24H21BrO3S2/c1-17-3-5-19(6-4-17)16-30(27,28)23(15-18-7-13-22(29-2)14-8-18)24(26)20-9-11-21(25)12-10-20/h3-15H,16H2,1-2H3/b23-15+
InChIKeyDTAWIMQMZWUXSB-HZHRSRAPSA-N
XLogP6.32
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.47
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-bromophenyl)-2-[(4-methylphenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one (CID 52949010) is (E)-1-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one is CSc1ccc(/C=C(\C(=O)c2ccc(Br)cc2)S(=O)(=O)Cc2ccc(C)cc2)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is DTAWIMQMZWUXSB-HZHRSRAPSA-N. The full InChI is InChI=1S/C24H21BrO3S2/c1-17-3-5-19(6-4-17)16-30(27,28)23(15-18-7-13-22(29-2)14-8-18)24(26)20-9-11-21(25)12-10-20/h3-15H,16H2,1-2H3/b23-15+.
What are the key properties of (E)-1-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
(E)-1-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 501.47 g/mol, XLogP of 6.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 52949010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).