(E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one

C21H16BrFOS2 — CID 52944590

IUPAC(E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccsc1/C=C(/SCc1ccc(F)cc1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H16BrFOS2/c1-14-10-11-25-19(14)12-20(21(24)16-4-6-17(22)7-5-16)26-13-15-2-8-18(23)9-3-15/h2-12H,13H2,1H3/b20-12+
InChIKeyUCWDLLAEPCJIQQ-UDWIEESQSA-N
MW447.39 g/mol
LogP7.12
Rot. Bonds6

About (E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one

(E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 52944590) has the molecular formula C21H16BrFOS2 and a molecular weight of 447.39 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID52944590
Molecular FormulaC21H16BrFOS2
Molecular Weight447.39 g/mol
Exact Mass445.98
IUPAC Name(E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccsc1/C=C(/SCc1ccc(F)cc1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H16BrFOS2/c1-14-10-11-25-19(14)12-20(21(24)16-4-6-17(22)7-5-16)26-13-15-2-8-18(23)9-3-15/h2-12H,13H2,1H3/b20-12+
InChIKeyUCWDLLAEPCJIQQ-UDWIEESQSA-N
XLogP7.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.39
LogP ≤ 57.12
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-fluorophenyl)methylsulfanyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one (CID 52944590) is (E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one is Cc1ccsc1/C=C(/SCc1ccc(F)cc1)C(=O)c1ccc(Br)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is UCWDLLAEPCJIQQ-UDWIEESQSA-N. The full InChI is InChI=1S/C21H16BrFOS2/c1-14-10-11-25-19(14)12-20(21(24)16-4-6-17(22)7-5-16)26-13-15-2-8-18(23)9-3-15/h2-12H,13H2,1H3/b20-12+.
What are the key properties of (E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
(E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 447.39 g/mol, XLogP of 7.12, 6 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-fluorophenyl)methylsulfanyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 52944590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).