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

C19H18BrClO2S — CID 138965487

IUPAC[(E)-4-(3-bromophenyl)-4-chloro-3-(4-methylphenyl)sulfanylbut-3-enyl] acetate
SMILESCC(=O)OCC/C(Sc1ccc(C)cc1)=C(\Cl)c1cccc(Br)c1
InChIInChI=1S/C19H18BrClO2S/c1-13-6-8-17(9-7-13)24-18(10-11-23-14(2)22)19(21)15-4-3-5-16(20)12-15/h3-9,12H,10-11H2,1-2H3/b19-18+
InChIKeyUMSKONSTVLYSKO-VHEBQXMUSA-N
MW425.78 g/mol
LogP6.41
Rot. Bonds6

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

[(E)-4-(3-bromophenyl)-4-chloro-3-(4-methylphenyl)sulfanylbut-3-enyl] acetate (PubChem CID 138965487) has the molecular formula C19H18BrClO2S and a molecular weight of 425.78 g/mol. Its IUPAC name is [(E)-4-(3-bromophenyl)-4-chloro-3-(4-methylphenyl)sulfanylbut-3-enyl] acetate.

Molecular Properties

Compound Name[(E)-4-(3-bromophenyl)-4-chloro-3-(4-methylphenyl)sulfanylbut-3-enyl] acetate
PubChem CID138965487
Molecular FormulaC19H18BrClO2S
Molecular Weight425.78 g/mol
Exact Mass423.99
IUPAC Name[(E)-4-(3-bromophenyl)-4-chloro-3-(4-methylphenyl)sulfanylbut-3-enyl] acetate
SMILESCC(=O)OCC/C(Sc1ccc(C)cc1)=C(\Cl)c1cccc(Br)c1
InChIInChI=1S/C19H18BrClO2S/c1-13-6-8-17(9-7-13)24-18(10-11-23-14(2)22)19(21)15-4-3-5-16(20)12-15/h3-9,12H,10-11H2,1-2H3/b19-18+
InChIKeyUMSKONSTVLYSKO-VHEBQXMUSA-N
XLogP6.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.78
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-(3-bromophenyl)-4-chloro-3-(4-methylphenyl)sulfanylbut-3-enyl] acetate?
The IUPAC name of [(E)-4-(3-bromophenyl)-4-chloro-3-(4-methylphenyl)sulfanylbut-3-enyl] acetate (CID 138965487) is [(E)-4-(3-bromophenyl)-4-chloro-3-(4-methylphenyl)sulfanylbut-3-enyl] acetate.
What is the SMILES notation for [(E)-4-(3-bromophenyl)-4-chloro-3-(4-methylphenyl)sulfanylbut-3-enyl] acetate?
The canonical SMILES for [(E)-4-(3-bromophenyl)-4-chloro-3-(4-methylphenyl)sulfanylbut-3-enyl] acetate is CC(=O)OCC/C(Sc1ccc(C)cc1)=C(\Cl)c1cccc(Br)c1.
What is the InChIKey of [(E)-4-(3-bromophenyl)-4-chloro-3-(4-methylphenyl)sulfanylbut-3-enyl] acetate?
The InChIKey is UMSKONSTVLYSKO-VHEBQXMUSA-N. The full InChI is InChI=1S/C19H18BrClO2S/c1-13-6-8-17(9-7-13)24-18(10-11-23-14(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)sulfanylbut-3-enyl] acetate?
[(E)-4-(3-bromophenyl)-4-chloro-3-(4-methylphenyl)sulfanylbut-3-enyl] acetate has a molecular weight of 425.78 g/mol, XLogP of 6.41, 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)sulfanylbut-3-enyl] acetate is sourced from PubChem (CID 138965487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).