[(E)-3-(4-bromophenyl)-3-chloro-2-(4-methylphenyl)sulfanylprop-2-enyl] acetate

C18H16BrClO2S — CID 138969948

IUPAC[(E)-3-(4-bromophenyl)-3-chloro-2-(4-methylphenyl)sulfanylprop-2-enyl] acetate
SMILESCC(=O)OC/C(Sc1ccc(C)cc1)=C(\Cl)c1ccc(Br)cc1
InChIInChI=1S/C18H16BrClO2S/c1-12-3-9-16(10-4-12)23-17(11-22-13(2)21)18(20)14-5-7-15(19)8-6-14/h3-10H,11H2,1-2H3/b18-17+
InChIKeyXSDJOMHPMCKTRI-ISLYRVAYSA-N
MW411.75 g/mol
LogP6.02
Rot. Bonds5

About [(E)-3-(4-bromophenyl)-3-chloro-2-(4-methylphenyl)sulfanylprop-2-enyl] acetate

[(E)-3-(4-bromophenyl)-3-chloro-2-(4-methylphenyl)sulfanylprop-2-enyl] acetate (PubChem CID 138969948) has the molecular formula C18H16BrClO2S and a molecular weight of 411.75 g/mol. Its IUPAC name is [(E)-3-(4-bromophenyl)-3-chloro-2-(4-methylphenyl)sulfanylprop-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-3-(4-bromophenyl)-3-chloro-2-(4-methylphenyl)sulfanylprop-2-enyl] acetate
PubChem CID138969948
Molecular FormulaC18H16BrClO2S
Molecular Weight411.75 g/mol
Exact Mass409.97
IUPAC Name[(E)-3-(4-bromophenyl)-3-chloro-2-(4-methylphenyl)sulfanylprop-2-enyl] acetate
SMILESCC(=O)OC/C(Sc1ccc(C)cc1)=C(\Cl)c1ccc(Br)cc1
InChIInChI=1S/C18H16BrClO2S/c1-12-3-9-16(10-4-12)23-17(11-22-13(2)21)18(20)14-5-7-15(19)8-6-14/h3-10H,11H2,1-2H3/b18-17+
InChIKeyXSDJOMHPMCKTRI-ISLYRVAYSA-N
XLogP6.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.75
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(E)-3-(4-bromophenyl)-3-chloro-2-(4-fluorophenyl)sulfanylprop-2-enyl] acetate
CID 138965351
[(E)-3-(4-bromophenyl)-3-chloro-2-(4-fluorophenyl)sulfinylprop-2-enyl] acetate
CID 138972543
ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-phenylprop-2-enoate
CID 132606275
ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(2-chlorophenyl)prop-2-enoate
CID 134846332
[(E)-3-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-chloroprop-2-enyl] acetate
CID 138965350
[(E)-4-(3-bromophenyl)-4-chloro-3-(4-methylphenyl)sulfanylbut-3-enyl] acetate
CID 138965487
[(E)-3-(4-bromophenyl)-3-chloro-2-(4-chlorophenyl)sulfanylprop-2-enyl] acetate
CID 138965612
[(E)-3-(4-bromophenyl)-2-(4-bromophenyl)sulfinyl-3-chloroprop-2-enyl] acetate
CID 138972541
[(E)-3-(4-bromophenyl)-3-chloro-2-(4-chlorophenyl)sulfinylprop-2-enyl] acetate
CID 138972542
[(E)-3-(4-bromophenyl)-3-chloro-2-(4-methylphenyl)sulfinylprop-2-enyl] acetate
CID 138974011
[(E)-4-(3-bromophenyl)-4-chloro-3-(4-methylphenyl)sulfinylbut-3-enyl] acetate
CID 138974155
ethyl (2E,4E)-5-(4-bromophenyl)-2-(4-methylphenyl)sulfonylpenta-2,4-dienoate
CID 139193597

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(4-bromophenyl)-3-chloro-2-(4-methylphenyl)sulfanylprop-2-enyl] acetate?
The IUPAC name of [(E)-3-(4-bromophenyl)-3-chloro-2-(4-methylphenyl)sulfanylprop-2-enyl] acetate (CID 138969948) is [(E)-3-(4-bromophenyl)-3-chloro-2-(4-methylphenyl)sulfanylprop-2-enyl] acetate.
What is the SMILES notation for [(E)-3-(4-bromophenyl)-3-chloro-2-(4-methylphenyl)sulfanylprop-2-enyl] acetate?
The canonical SMILES for [(E)-3-(4-bromophenyl)-3-chloro-2-(4-methylphenyl)sulfanylprop-2-enyl] acetate is CC(=O)OC/C(Sc1ccc(C)cc1)=C(\Cl)c1ccc(Br)cc1.
What is the InChIKey of [(E)-3-(4-bromophenyl)-3-chloro-2-(4-methylphenyl)sulfanylprop-2-enyl] acetate?
The InChIKey is XSDJOMHPMCKTRI-ISLYRVAYSA-N. The full InChI is InChI=1S/C18H16BrClO2S/c1-12-3-9-16(10-4-12)23-17(11-22-13(2)21)18(20)14-5-7-15(19)8-6-14/h3-10H,11H2,1-2H3/b18-17+.
What are the key properties of [(E)-3-(4-bromophenyl)-3-chloro-2-(4-methylphenyl)sulfanylprop-2-enyl] acetate?
[(E)-3-(4-bromophenyl)-3-chloro-2-(4-methylphenyl)sulfanylprop-2-enyl] acetate has a molecular weight of 411.75 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(4-bromophenyl)-3-chloro-2-(4-methylphenyl)sulfanylprop-2-enyl] acetate is sourced from PubChem (CID 138969948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).