(Z)-1-(2-bromophenyl)-3-(4-bromophenyl)-2-(4-bromophenyl)sulfanylprop-2-en-1-one

C21H13Br3OS — CID 68540997

IUPAC(Z)-1-(2-bromophenyl)-3-(4-bromophenyl)-2-(4-bromophenyl)sulfanylprop-2-en-1-one
SMILESO=C(/C(=C/c1ccc(Br)cc1)Sc1ccc(Br)cc1)c1ccccc1Br
InChIInChI=1S/C21H13Br3OS/c22-15-7-5-14(6-8-15)13-20(26-17-11-9-16(23)10-12-17)21(25)18-3-1-2-4-19(18)24/h1-13H/b20-13-
InChIKeyKFBGBGJLHDXGIM-MOSHPQCFSA-N
MW553.11 g/mol
LogP7.99
Rot. Bonds5

About (Z)-1-(2-bromophenyl)-3-(4-bromophenyl)-2-(4-bromophenyl)sulfanylprop-2-en-1-one

(Z)-1-(2-bromophenyl)-3-(4-bromophenyl)-2-(4-bromophenyl)sulfanylprop-2-en-1-one (PubChem CID 68540997) has the molecular formula C21H13Br3OS and a molecular weight of 553.11 g/mol. Its IUPAC name is (Z)-1-(2-bromophenyl)-3-(4-bromophenyl)-2-(4-bromophenyl)sulfanylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(2-bromophenyl)-3-(4-bromophenyl)-2-(4-bromophenyl)sulfanylprop-2-en-1-one
PubChem CID68540997
Molecular FormulaC21H13Br3OS
Molecular Weight553.11 g/mol
Exact Mass549.82
IUPAC Name(Z)-1-(2-bromophenyl)-3-(4-bromophenyl)-2-(4-bromophenyl)sulfanylprop-2-en-1-one
SMILESO=C(/C(=C/c1ccc(Br)cc1)Sc1ccc(Br)cc1)c1ccccc1Br
InChIInChI=1S/C21H13Br3OS/c22-15-7-5-14(6-8-15)13-20(26-17-11-9-16(23)10-12-17)21(25)18-3-1-2-4-19(18)24/h1-13H/b20-13-
InChIKeyKFBGBGJLHDXGIM-MOSHPQCFSA-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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Frequently Asked Questions

What is the IUPAC name of (Z)-1-(2-bromophenyl)-3-(4-bromophenyl)-2-(4-bromophenyl)sulfanylprop-2-en-1-one?
The IUPAC name of (Z)-1-(2-bromophenyl)-3-(4-bromophenyl)-2-(4-bromophenyl)sulfanylprop-2-en-1-one (CID 68540997) is (Z)-1-(2-bromophenyl)-3-(4-bromophenyl)-2-(4-bromophenyl)sulfanylprop-2-en-1-one.
What is the SMILES notation for (Z)-1-(2-bromophenyl)-3-(4-bromophenyl)-2-(4-bromophenyl)sulfanylprop-2-en-1-one?
The canonical SMILES for (Z)-1-(2-bromophenyl)-3-(4-bromophenyl)-2-(4-bromophenyl)sulfanylprop-2-en-1-one is O=C(/C(=C/c1ccc(Br)cc1)Sc1ccc(Br)cc1)c1ccccc1Br.
What is the InChIKey of (Z)-1-(2-bromophenyl)-3-(4-bromophenyl)-2-(4-bromophenyl)sulfanylprop-2-en-1-one?
The InChIKey is KFBGBGJLHDXGIM-MOSHPQCFSA-N. The full InChI is InChI=1S/C21H13Br3OS/c22-15-7-5-14(6-8-15)13-20(26-17-11-9-16(23)10-12-17)21(25)18-3-1-2-4-19(18)24/h1-13H/b20-13-.
What are the key properties of (Z)-1-(2-bromophenyl)-3-(4-bromophenyl)-2-(4-bromophenyl)sulfanylprop-2-en-1-one?
(Z)-1-(2-bromophenyl)-3-(4-bromophenyl)-2-(4-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 (Z)-1-(2-bromophenyl)-3-(4-bromophenyl)-2-(4-bromophenyl)sulfanylprop-2-en-1-one is sourced from PubChem (CID 68540997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).