(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(2,4-difluorophenyl)prop-2-en-1-one

C21H12Br2F2OS — CID 24960744

IUPAC(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(2,4-difluorophenyl)prop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(F)cc1F)Sc1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C21H12Br2F2OS/c22-15-4-1-13(2-5-15)21(26)20(27-18-9-6-16(23)7-10-18)11-14-3-8-17(24)12-19(14)25/h1-12H/b20-11+
InChIKeyDFSCSVLYDMNIOV-RGVLZGJSSA-N
MW510.20 g/mol
LogP7.51
Rot. Bonds5

About (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(2,4-difluorophenyl)prop-2-en-1-one

(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(2,4-difluorophenyl)prop-2-en-1-one (PubChem CID 24960744) has the molecular formula C21H12Br2F2OS and a molecular weight of 510.20 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(2,4-difluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(2,4-difluorophenyl)prop-2-en-1-one
PubChem CID24960744
Molecular FormulaC21H12Br2F2OS
Molecular Weight510.20 g/mol
Exact Mass507.89
IUPAC Name(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(2,4-difluorophenyl)prop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(F)cc1F)Sc1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C21H12Br2F2OS/c22-15-4-1-13(2-5-15)21(26)20(27-18-9-6-16(23)7-10-18)11-14-3-8-17(24)12-19(14)25/h1-12H/b20-11+
InChIKeyDFSCSVLYDMNIOV-RGVLZGJSSA-N
XLogP7.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.20
LogP ≤ 57.51
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-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(2,4-difluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(2,4-difluorophenyl)prop-2-en-1-one (CID 24960744) is (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(2,4-difluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(2,4-difluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(2,4-difluorophenyl)prop-2-en-1-one is O=C(/C(=C\c1ccc(F)cc1F)Sc1ccc(Br)cc1)c1ccc(Br)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(2,4-difluorophenyl)prop-2-en-1-one?
The InChIKey is DFSCSVLYDMNIOV-RGVLZGJSSA-N. The full InChI is InChI=1S/C21H12Br2F2OS/c22-15-4-1-13(2-5-15)21(26)20(27-18-9-6-16(23)7-10-18)11-14-3-8-17(24)12-19(14)25/h1-12H/b20-11+.
What are the key properties of (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(2,4-difluorophenyl)prop-2-en-1-one?
(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(2,4-difluorophenyl)prop-2-en-1-one has a molecular weight of 510.20 g/mol, XLogP of 7.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(2,4-difluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 24960744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).