[(E)-4-(3-bromophenyl)-4-chloro-3-(4-methylphenyl)sulfinylbut-3-enyl] acetate

C19H18BrClO3S — CID 138974155

IUPAC[(E)-4-(3-bromophenyl)-4-chloro-3-(4-methylphenyl)sulfinylbut-3-enyl] acetate
SMILESCC(=O)OCC/C(=C(\Cl)c1cccc(Br)c1)S(=O)c1ccc(C)cc1
InChIInChI=1S/C19H18BrClO3S/c1-13-6-8-17(9-7-13)25(23)18(10-11-24-14(2)22)19(21)15-4-3-5-16(20)12-15/h3-9,12H,10-11H2,1-2H3/b19-18+
InChIKeyKIPQROGNFHJKMA-VHEBQXMUSA-N
MW441.77 g/mol
LogP5.43
Rot. Bonds6

About [(E)-4-(3-bromophenyl)-4-chloro-3-(4-methylphenyl)sulfinylbut-3-enyl] acetate

[(E)-4-(3-bromophenyl)-4-chloro-3-(4-methylphenyl)sulfinylbut-3-enyl] acetate (PubChem CID 138974155) has the molecular formula C19H18BrClO3S and a molecular weight of 441.77 g/mol. Its IUPAC name is [(E)-4-(3-bromophenyl)-4-chloro-3-(4-methylphenyl)sulfinylbut-3-enyl] acetate.

Molecular Properties

Compound Name[(E)-4-(3-bromophenyl)-4-chloro-3-(4-methylphenyl)sulfinylbut-3-enyl] acetate
PubChem CID138974155
Molecular FormulaC19H18BrClO3S
Molecular Weight441.77 g/mol
Exact Mass439.98
IUPAC Name[(E)-4-(3-bromophenyl)-4-chloro-3-(4-methylphenyl)sulfinylbut-3-enyl] acetate
SMILESCC(=O)OCC/C(=C(\Cl)c1cccc(Br)c1)S(=O)c1ccc(C)cc1
InChIInChI=1S/C19H18BrClO3S/c1-13-6-8-17(9-7-13)25(23)18(10-11-24-14(2)22)19(21)15-4-3-5-16(20)12-15/h3-9,12H,10-11H2,1-2H3/b19-18+
InChIKeyKIPQROGNFHJKMA-VHEBQXMUSA-N
XLogP5.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.77
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(E)-4-(3-bromophenyl)-4-chloro-3-(4-methylphenyl)sulfinylbut-3-enyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E)-3-(4-bromophenyl)-3-chloro-2-(4-fluorophenyl)sulfinylprop-2-enyl] acetate
CID 138972543
[(E)-4-(3-bromophenyl)-4-chloro-3-(4-methylphenyl)sulfanylbut-3-enyl] acetate
CID 138965487
[(E)-3-(4-bromophenyl)-3-chloro-2-(4-methylphenyl)sulfanylprop-2-enyl] acetate
CID 138969948
[(E)-3-(4-bromophenyl)-2-(4-bromophenyl)sulfinyl-3-chloroprop-2-enyl] acetate
CID 138972541
[(E)-3-(4-bromophenyl)-3-chloro-2-(4-methylphenyl)sulfinylprop-2-enyl] acetate
CID 138974011
[(Z)-3-(4-bromophenyl)-3-chloro-2-(4-fluorophenyl)sulfinylprop-2-enyl] acetate
CID 132916110
[(Z)-3-(4-bromophenyl)-3-chloro-2-(4-methylphenyl)sulfanylprop-2-enyl] acetate
CID 132916102
[(Z)-3-(4-bromophenyl)-2-(4-bromophenyl)sulfinyl-3-chloroprop-2-enyl] acetate
CID 132916108
[(Z)-3-(4-bromophenyl)-3-chloro-2-(4-methylphenyl)sulfinylprop-2-enyl] acetate
CID 132916111

Frequently Asked Questions

What is the IUPAC name of [(E)-4-(3-bromophenyl)-4-chloro-3-(4-methylphenyl)sulfinylbut-3-enyl] acetate?
The IUPAC name of [(E)-4-(3-bromophenyl)-4-chloro-3-(4-methylphenyl)sulfinylbut-3-enyl] acetate (CID 138974155) is [(E)-4-(3-bromophenyl)-4-chloro-3-(4-methylphenyl)sulfinylbut-3-enyl] acetate.
What is the SMILES notation for [(E)-4-(3-bromophenyl)-4-chloro-3-(4-methylphenyl)sulfinylbut-3-enyl] acetate?
The canonical SMILES for [(E)-4-(3-bromophenyl)-4-chloro-3-(4-methylphenyl)sulfinylbut-3-enyl] acetate is CC(=O)OCC/C(=C(\Cl)c1cccc(Br)c1)S(=O)c1ccc(C)cc1.
What is the InChIKey of [(E)-4-(3-bromophenyl)-4-chloro-3-(4-methylphenyl)sulfinylbut-3-enyl] acetate?
The InChIKey is KIPQROGNFHJKMA-VHEBQXMUSA-N. The full InChI is InChI=1S/C19H18BrClO3S/c1-13-6-8-17(9-7-13)25(23)18(10-11-24-14(2)22)19(21)15-4-3-5-16(20)12-15/h3-9,12H,10-11H2,1-2H3/b19-18+.
What are the key properties of [(E)-4-(3-bromophenyl)-4-chloro-3-(4-methylphenyl)sulfinylbut-3-enyl] acetate?
[(E)-4-(3-bromophenyl)-4-chloro-3-(4-methylphenyl)sulfinylbut-3-enyl] acetate has a molecular weight of 441.77 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(3-bromophenyl)-4-chloro-3-(4-methylphenyl)sulfinylbut-3-enyl] acetate is sourced from PubChem (CID 138974155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).