(E)-1-(4-methylsulfanylphenyl)-3-(2,3,4-tribromophenyl)prop-2-en-1-one

C16H11Br3OS — CID 19824639

IUPAC(E)-1-(4-methylsulfanylphenyl)-3-(2,3,4-tribromophenyl)prop-2-en-1-one
SMILESCSc1ccc(C(=O)/C=C/c2ccc(Br)c(Br)c2Br)cc1
InChIInChI=1S/C16H11Br3OS/c1-21-12-6-2-10(3-7-12)14(20)9-5-11-4-8-13(17)16(19)15(11)18/h2-9H,1H3/b9-5+
InChIKeyNHWBWPUBRHOIRH-WEVVVXLNSA-N
MW491.04 g/mol
LogP6.59
Rot. Bonds4

About (E)-1-(4-methylsulfanylphenyl)-3-(2,3,4-tribromophenyl)prop-2-en-1-one

(E)-1-(4-methylsulfanylphenyl)-3-(2,3,4-tribromophenyl)prop-2-en-1-one (PubChem CID 19824639) has the molecular formula C16H11Br3OS and a molecular weight of 491.04 g/mol. Its IUPAC name is (E)-1-(4-methylsulfanylphenyl)-3-(2,3,4-tribromophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methylsulfanylphenyl)-3-(2,3,4-tribromophenyl)prop-2-en-1-one
PubChem CID19824639
Molecular FormulaC16H11Br3OS
Molecular Weight491.04 g/mol
Exact Mass487.81
IUPAC Name(E)-1-(4-methylsulfanylphenyl)-3-(2,3,4-tribromophenyl)prop-2-en-1-one
SMILESCSc1ccc(C(=O)/C=C/c2ccc(Br)c(Br)c2Br)cc1
InChIInChI=1S/C16H11Br3OS/c1-21-12-6-2-10(3-7-12)14(20)9-5-11-4-8-13(17)16(19)15(11)18/h2-9H,1H3/b9-5+
InChIKeyNHWBWPUBRHOIRH-WEVVVXLNSA-N
XLogP6.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.04
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methylsulfanylphenyl)-3-(2,3,4-tribromophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-methylsulfanylphenyl)-3-(2,3,4-tribromophenyl)prop-2-en-1-one (CID 19824639) is (E)-1-(4-methylsulfanylphenyl)-3-(2,3,4-tribromophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methylsulfanylphenyl)-3-(2,3,4-tribromophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methylsulfanylphenyl)-3-(2,3,4-tribromophenyl)prop-2-en-1-one is CSc1ccc(C(=O)/C=C/c2ccc(Br)c(Br)c2Br)cc1.
What is the InChIKey of (E)-1-(4-methylsulfanylphenyl)-3-(2,3,4-tribromophenyl)prop-2-en-1-one?
The InChIKey is NHWBWPUBRHOIRH-WEVVVXLNSA-N. The full InChI is InChI=1S/C16H11Br3OS/c1-21-12-6-2-10(3-7-12)14(20)9-5-11-4-8-13(17)16(19)15(11)18/h2-9H,1H3/b9-5+.
What are the key properties of (E)-1-(4-methylsulfanylphenyl)-3-(2,3,4-tribromophenyl)prop-2-en-1-one?
(E)-1-(4-methylsulfanylphenyl)-3-(2,3,4-tribromophenyl)prop-2-en-1-one has a molecular weight of 491.04 g/mol, XLogP of 6.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methylsulfanylphenyl)-3-(2,3,4-tribromophenyl)prop-2-en-1-one is sourced from PubChem (CID 19824639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).