(E)-1-(4-bromophenyl)-3-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one

C22H15BrF2OS — CID 52949530

IUPAC(E)-1-(4-bromophenyl)-3-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
SMILESCc1ccc(S/C(=C/c2ccc(F)cc2F)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H15BrF2OS/c1-14-2-10-19(11-3-14)27-21(12-16-6-9-18(24)13-20(16)25)22(26)15-4-7-17(23)8-5-15/h2-13H,1H3/b21-12+
InChIKeyQBDFNLUULLRXAC-CIAFOILYSA-N
MW445.33 g/mol
LogP7.05
Rot. Bonds5

About (E)-1-(4-bromophenyl)-3-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one

(E)-1-(4-bromophenyl)-3-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one (PubChem CID 52949530) has the molecular formula C22H15BrF2OS and a molecular weight of 445.33 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
PubChem CID52949530
Molecular FormulaC22H15BrF2OS
Molecular Weight445.33 g/mol
Exact Mass444.00
IUPAC Name(E)-1-(4-bromophenyl)-3-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
SMILESCc1ccc(S/C(=C/c2ccc(F)cc2F)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H15BrF2OS/c1-14-2-10-19(11-3-14)27-21(12-16-6-9-18(24)13-20(16)25)22(26)15-4-7-17(23)8-5-15/h2-13H,1H3/b21-12+
InChIKeyQBDFNLUULLRXAC-CIAFOILYSA-N
XLogP7.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.33
LogP ≤ 57.05
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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Related Compounds

(4-Bromophenyl)(4-(methylsulfonyl)phenyl)methanone
CID 21262853
(E)-1-(4-bromophenyl)-3-(4-fluoro-3-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 24957805
(E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanyl-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 24957806
(E)-1,3-bis(4-bromophenyl)-2-(2-bromophenyl)sulfanylprop-2-en-1-one
CID 24960742
(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(2,4-difluorophenyl)prop-2-en-1-one
CID 24960744
(E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(2,4-difluorophenyl)prop-2-en-1-one
CID 24960745
(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(2-chloro-4-fluorophenyl)prop-2-en-1-one
CID 24960746
(E)-1,3-bis(4-bromophenyl)-2-(4-bromophenyl)sulfanylprop-2-en-1-one
CID 24961111
(E)-1-(4-bromophenyl)-2-(4-bromophenylthio)-3-(4-Iodophenyl)-prop-2-en-1-one
CID 24961475
(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-fluorophenyl)prop-2-en-1-one
CID 24962558
(E)-1-(4-bromophenyl)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 24962921
(E)-1-(4-bromophenyl)-3-(2-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
CID 52940800

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromophenyl)-3-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one (CID 52949530) is (E)-1-(4-bromophenyl)-3-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one is Cc1ccc(S/C(=C/c2ccc(F)cc2F)C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one?
The InChIKey is QBDFNLUULLRXAC-CIAFOILYSA-N. The full InChI is InChI=1S/C22H15BrF2OS/c1-14-2-10-19(11-3-14)27-21(12-16-6-9-18(24)13-20(16)25)22(26)15-4-7-17(23)8-5-15/h2-13H,1H3/b21-12+.
What are the key properties of (E)-1-(4-bromophenyl)-3-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one?
(E)-1-(4-bromophenyl)-3-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one has a molecular weight of 445.33 g/mol, XLogP of 7.05, 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)-3-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one is sourced from PubChem (CID 52949530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).