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

C21H13Br3OS — CID 24960742

IUPAC(E)-1,3-bis(4-bromophenyl)-2-(2-bromophenyl)sulfanylprop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(Br)cc1)Sc1ccccc1Br)c1ccc(Br)cc1
InChIInChI=1S/C21H13Br3OS/c22-16-9-5-14(6-10-16)13-20(26-19-4-2-1-3-18(19)24)21(25)15-7-11-17(23)12-8-15/h1-13H/b20-13+
InChIKeyHQFRLNQLWMRDCV-DEDYPNTBSA-N
MW553.11 g/mol
LogP7.99
Rot. Bonds5

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

(E)-1,3-bis(4-bromophenyl)-2-(2-bromophenyl)sulfanylprop-2-en-1-one (PubChem CID 24960742) has the molecular formula C21H13Br3OS and a molecular weight of 553.11 g/mol. Its IUPAC name is (E)-1,3-bis(4-bromophenyl)-2-(2-bromophenyl)sulfanylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1,3-bis(4-bromophenyl)-2-(2-bromophenyl)sulfanylprop-2-en-1-one
PubChem CID24960742
Molecular FormulaC21H13Br3OS
Molecular Weight553.11 g/mol
Exact Mass549.82
IUPAC Name(E)-1,3-bis(4-bromophenyl)-2-(2-bromophenyl)sulfanylprop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(Br)cc1)Sc1ccccc1Br)c1ccc(Br)cc1
InChIInChI=1S/C21H13Br3OS/c22-16-9-5-14(6-10-16)13-20(26-19-4-2-1-3-18(19)24)21(25)15-7-11-17(23)12-8-15/h1-13H/b20-13+
InChIKeyHQFRLNQLWMRDCV-DEDYPNTBSA-N
XLogP7.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.11
LogP ≤ 57.99
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

Benzenecarbothioic acid, S-(4-bromophenyl) ester
CID 34164
(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-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(2,4-difluorophenyl)prop-2-en-1-one
CID 24960744
(E)-1,3-bis(4-bromophenyl)-2-(4-bromophenyl)sulfanylprop-2-en-1-one
CID 24961111
(E)-3-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)prop-2-en-1-one
CID 24961470
(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-chlorophenyl)prop-2-en-1-one
CID 24961472
(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-(2-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
CID 52940800
(E)-1,3-bis(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one
CID 52942003
3-bromo-9H-thioxanthen-9-one
CID 15593708

Frequently Asked Questions

What is the IUPAC name of (E)-1,3-bis(4-bromophenyl)-2-(2-bromophenyl)sulfanylprop-2-en-1-one?
The IUPAC name of (E)-1,3-bis(4-bromophenyl)-2-(2-bromophenyl)sulfanylprop-2-en-1-one (CID 24960742) is (E)-1,3-bis(4-bromophenyl)-2-(2-bromophenyl)sulfanylprop-2-en-1-one.
What is the SMILES notation for (E)-1,3-bis(4-bromophenyl)-2-(2-bromophenyl)sulfanylprop-2-en-1-one?
The canonical SMILES for (E)-1,3-bis(4-bromophenyl)-2-(2-bromophenyl)sulfanylprop-2-en-1-one is O=C(/C(=C\c1ccc(Br)cc1)Sc1ccccc1Br)c1ccc(Br)cc1.
What is the InChIKey of (E)-1,3-bis(4-bromophenyl)-2-(2-bromophenyl)sulfanylprop-2-en-1-one?
The InChIKey is HQFRLNQLWMRDCV-DEDYPNTBSA-N. The full InChI is InChI=1S/C21H13Br3OS/c22-16-9-5-14(6-10-16)13-20(26-19-4-2-1-3-18(19)24)21(25)15-7-11-17(23)12-8-15/h1-13H/b20-13+.
What are the key properties of (E)-1,3-bis(4-bromophenyl)-2-(2-bromophenyl)sulfanylprop-2-en-1-one?
(E)-1,3-bis(4-bromophenyl)-2-(2-bromophenyl)sulfanylprop-2-en-1-one has a molecular weight of 553.11 g/mol, XLogP of 7.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,3-bis(4-bromophenyl)-2-(2-bromophenyl)sulfanylprop-2-en-1-one is sourced from PubChem (CID 24960742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).