[(Z)-3-(4-bromophenyl)-3-chloro-2-(4-fluorophenyl)sulfanylprop-2-enyl] acetate

C17H13BrClFO2S — CID 132916101

IUPAC[(Z)-3-(4-bromophenyl)-3-chloro-2-(4-fluorophenyl)sulfanylprop-2-enyl] acetate
SMILESCC(=O)OC/C(Sc1ccc(F)cc1)=C(/Cl)c1ccc(Br)cc1
InChIInChI=1S/C17H13BrClFO2S/c1-11(21)22-10-16(23-15-8-6-14(20)7-9-15)17(19)12-2-4-13(18)5-3-12/h2-9H,10H2,1H3/b17-16-
InChIKeyJPJYEJQTMBAPJJ-MSUUIHNZSA-N
MW415.71 g/mol
LogP5.85
Rot. Bonds5

About [(Z)-3-(4-bromophenyl)-3-chloro-2-(4-fluorophenyl)sulfanylprop-2-enyl] acetate

[(Z)-3-(4-bromophenyl)-3-chloro-2-(4-fluorophenyl)sulfanylprop-2-enyl] acetate (PubChem CID 132916101) has the molecular formula C17H13BrClFO2S and a molecular weight of 415.71 g/mol. Its IUPAC name is [(Z)-3-(4-bromophenyl)-3-chloro-2-(4-fluorophenyl)sulfanylprop-2-enyl] acetate.

Molecular Properties

Compound Name[(Z)-3-(4-bromophenyl)-3-chloro-2-(4-fluorophenyl)sulfanylprop-2-enyl] acetate
PubChem CID132916101
Molecular FormulaC17H13BrClFO2S
Molecular Weight415.71 g/mol
Exact Mass413.95
IUPAC Name[(Z)-3-(4-bromophenyl)-3-chloro-2-(4-fluorophenyl)sulfanylprop-2-enyl] acetate
SMILESCC(=O)OC/C(Sc1ccc(F)cc1)=C(/Cl)c1ccc(Br)cc1
InChIInChI=1S/C17H13BrClFO2S/c1-11(21)22-10-16(23-15-8-6-14(20)7-9-15)17(19)12-2-4-13(18)5-3-12/h2-9H,10H2,1H3/b17-16-
InChIKeyJPJYEJQTMBAPJJ-MSUUIHNZSA-N
XLogP5.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.71
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(Z)-3-(4-bromophenyl)-3-chloro-2-(4-fluorophenyl)sulfanylprop-2-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

ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(3-fluorophenyl)prop-2-enoate
CID 134846385
[(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)-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-chlorophenyl)sulfinylprop-2-enyl] acetate
CID 138972542
[(E)-3-(4-bromophenyl)-3-chloro-2-(4-methylphenyl)sulfinylprop-2-enyl] acetate
CID 138974011

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(4-bromophenyl)-3-chloro-2-(4-fluorophenyl)sulfanylprop-2-enyl] acetate?
The IUPAC name of [(Z)-3-(4-bromophenyl)-3-chloro-2-(4-fluorophenyl)sulfanylprop-2-enyl] acetate (CID 132916101) is [(Z)-3-(4-bromophenyl)-3-chloro-2-(4-fluorophenyl)sulfanylprop-2-enyl] acetate.
What is the SMILES notation for [(Z)-3-(4-bromophenyl)-3-chloro-2-(4-fluorophenyl)sulfanylprop-2-enyl] acetate?
The canonical SMILES for [(Z)-3-(4-bromophenyl)-3-chloro-2-(4-fluorophenyl)sulfanylprop-2-enyl] acetate is CC(=O)OC/C(Sc1ccc(F)cc1)=C(/Cl)c1ccc(Br)cc1.
What is the InChIKey of [(Z)-3-(4-bromophenyl)-3-chloro-2-(4-fluorophenyl)sulfanylprop-2-enyl] acetate?
The InChIKey is JPJYEJQTMBAPJJ-MSUUIHNZSA-N. The full InChI is InChI=1S/C17H13BrClFO2S/c1-11(21)22-10-16(23-15-8-6-14(20)7-9-15)17(19)12-2-4-13(18)5-3-12/h2-9H,10H2,1H3/b17-16-.
What are the key properties of [(Z)-3-(4-bromophenyl)-3-chloro-2-(4-fluorophenyl)sulfanylprop-2-enyl] acetate?
[(Z)-3-(4-bromophenyl)-3-chloro-2-(4-fluorophenyl)sulfanylprop-2-enyl] acetate has a molecular weight of 415.71 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(4-bromophenyl)-3-chloro-2-(4-fluorophenyl)sulfanylprop-2-enyl] acetate is sourced from PubChem (CID 132916101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).