(E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanyl-3-(5-methylthiophen-2-yl)prop-2-en-1-one

C21H17BrOS2 — CID 52944395

IUPAC(E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanyl-3-(5-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccc(S/C(=C/c2ccc(C)s2)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H17BrOS2/c1-14-3-10-18(11-4-14)25-20(13-19-12-5-15(2)24-19)21(23)16-6-8-17(22)9-7-16/h3-13H,1-2H3/b20-13+
InChIKeyOKATWRSTJJDELQ-DEDYPNTBSA-N
MW429.40 g/mol
LogP7.14
Rot. Bonds5

About (E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanyl-3-(5-methylthiophen-2-yl)prop-2-en-1-one

(E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanyl-3-(5-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 52944395) has the molecular formula C21H17BrOS2 and a molecular weight of 429.40 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanyl-3-(5-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanyl-3-(5-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID52944395
Molecular FormulaC21H17BrOS2
Molecular Weight429.40 g/mol
Exact Mass427.99
IUPAC Name(E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanyl-3-(5-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccc(S/C(=C/c2ccc(C)s2)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H17BrOS2/c1-14-3-10-18(11-4-14)25-20(13-19-12-5-15(2)24-19)21(23)16-6-8-17(22)9-7-16/h3-13H,1-2H3/b20-13+
InChIKeyOKATWRSTJJDELQ-DEDYPNTBSA-N
XLogP7.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.40
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)sulfanyl-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanyl-3-(5-methylthiophen-2-yl)prop-2-en-1-one (CID 52944395) is (E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanyl-3-(5-methylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanyl-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanyl-3-(5-methylthiophen-2-yl)prop-2-en-1-one is Cc1ccc(S/C(=C/c2ccc(C)s2)C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanyl-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is OKATWRSTJJDELQ-DEDYPNTBSA-N. The full InChI is InChI=1S/C21H17BrOS2/c1-14-3-10-18(11-4-14)25-20(13-19-12-5-15(2)24-19)21(23)16-6-8-17(22)9-7-16/h3-13H,1-2H3/b20-13+.
What are the key properties of (E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanyl-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
(E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanyl-3-(5-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 429.40 g/mol, XLogP of 7.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanyl-3-(5-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 52944395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).