[(E)-3-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-chloroprop-2-enyl] acetate

C17H13Br2ClO2S — CID 138965350

IUPAC[(E)-3-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-chloroprop-2-enyl] acetate
SMILESCC(=O)OC/C(Sc1ccc(Br)cc1)=C(\Cl)c1ccc(Br)cc1
InChIInChI=1S/C17H13Br2ClO2S/c1-11(21)22-10-16(23-15-8-6-14(19)7-9-15)17(20)12-2-4-13(18)5-3-12/h2-9H,10H2,1H3/b17-16+
InChIKeyIQQOUXNMPLYROG-WUKNDPDISA-N
MW476.62 g/mol
LogP6.47
Rot. Bonds5

About [(E)-3-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-chloroprop-2-enyl] acetate

[(E)-3-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-chloroprop-2-enyl] acetate (PubChem CID 138965350) has the molecular formula C17H13Br2ClO2S and a molecular weight of 476.62 g/mol. Its IUPAC name is [(E)-3-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-chloroprop-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-3-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-chloroprop-2-enyl] acetate
PubChem CID138965350
Molecular FormulaC17H13Br2ClO2S
Molecular Weight476.62 g/mol
Exact Mass473.87
IUPAC Name[(E)-3-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-chloroprop-2-enyl] acetate
SMILESCC(=O)OC/C(Sc1ccc(Br)cc1)=C(\Cl)c1ccc(Br)cc1
InChIInChI=1S/C17H13Br2ClO2S/c1-11(21)22-10-16(23-15-8-6-14(19)7-9-15)17(20)12-2-4-13(18)5-3-12/h2-9H,10H2,1H3/b17-16+
InChIKeyIQQOUXNMPLYROG-WUKNDPDISA-N
XLogP6.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-chloroprop-2-enyl] acetate?
The IUPAC name of [(E)-3-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-chloroprop-2-enyl] acetate (CID 138965350) is [(E)-3-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-chloroprop-2-enyl] acetate.
What is the SMILES notation for [(E)-3-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-chloroprop-2-enyl] acetate?
The canonical SMILES for [(E)-3-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-chloroprop-2-enyl] acetate is CC(=O)OC/C(Sc1ccc(Br)cc1)=C(\Cl)c1ccc(Br)cc1.
What is the InChIKey of [(E)-3-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-chloroprop-2-enyl] acetate?
The InChIKey is IQQOUXNMPLYROG-WUKNDPDISA-N. The full InChI is InChI=1S/C17H13Br2ClO2S/c1-11(21)22-10-16(23-15-8-6-14(19)7-9-15)17(20)12-2-4-13(18)5-3-12/h2-9H,10H2,1H3/b17-16+.
What are the key properties of [(E)-3-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-chloroprop-2-enyl] acetate?
[(E)-3-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-chloroprop-2-enyl] acetate has a molecular weight of 476.62 g/mol, XLogP of 6.47, 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)-2-(4-bromophenyl)sulfanyl-3-chloroprop-2-enyl] acetate is sourced from PubChem (CID 138965350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).