(E)-1-(2-bromophenyl)-3-methylsulfanyl-3-methylsulfinylprop-2-en-1-one

C11H11BrO2S2 — CID 22595708

IUPAC(E)-1-(2-bromophenyl)-3-methylsulfanyl-3-methylsulfinylprop-2-en-1-one
SMILESCS/C(=C\C(=O)c1ccccc1Br)S(C)=O
InChIInChI=1S/C11H11BrO2S2/c1-15-11(16(2)14)7-10(13)8-5-3-4-6-9(8)12/h3-7H,1-2H3/b11-7+
InChIKeyYQOVUJPSDHQGAV-YRNVUSSQSA-N
MW319.25 g/mol
LogP3.21
Rot. Bonds4

About (E)-1-(2-bromophenyl)-3-methylsulfanyl-3-methylsulfinylprop-2-en-1-one

(E)-1-(2-bromophenyl)-3-methylsulfanyl-3-methylsulfinylprop-2-en-1-one (PubChem CID 22595708) has the molecular formula C11H11BrO2S2 and a molecular weight of 319.25 g/mol. Its IUPAC name is (E)-1-(2-bromophenyl)-3-methylsulfanyl-3-methylsulfinylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-bromophenyl)-3-methylsulfanyl-3-methylsulfinylprop-2-en-1-one
PubChem CID22595708
Molecular FormulaC11H11BrO2S2
Molecular Weight319.25 g/mol
Exact Mass317.94
IUPAC Name(E)-1-(2-bromophenyl)-3-methylsulfanyl-3-methylsulfinylprop-2-en-1-one
SMILESCS/C(=C\C(=O)c1ccccc1Br)S(C)=O
InChIInChI=1S/C11H11BrO2S2/c1-15-11(16(2)14)7-10(13)8-5-3-4-6-9(8)12/h3-7H,1-2H3/b11-7+
InChIKeyYQOVUJPSDHQGAV-YRNVUSSQSA-N
XLogP3.21
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.25
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-bromophenyl)-3-methylsulfanyl-3-methylsulfinylprop-2-en-1-one?
The IUPAC name of (E)-1-(2-bromophenyl)-3-methylsulfanyl-3-methylsulfinylprop-2-en-1-one (CID 22595708) is (E)-1-(2-bromophenyl)-3-methylsulfanyl-3-methylsulfinylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-bromophenyl)-3-methylsulfanyl-3-methylsulfinylprop-2-en-1-one?
The canonical SMILES for (E)-1-(2-bromophenyl)-3-methylsulfanyl-3-methylsulfinylprop-2-en-1-one is CS/C(=C\C(=O)c1ccccc1Br)S(C)=O.
What is the InChIKey of (E)-1-(2-bromophenyl)-3-methylsulfanyl-3-methylsulfinylprop-2-en-1-one?
The InChIKey is YQOVUJPSDHQGAV-YRNVUSSQSA-N. The full InChI is InChI=1S/C11H11BrO2S2/c1-15-11(16(2)14)7-10(13)8-5-3-4-6-9(8)12/h3-7H,1-2H3/b11-7+.
What are the key properties of (E)-1-(2-bromophenyl)-3-methylsulfanyl-3-methylsulfinylprop-2-en-1-one?
(E)-1-(2-bromophenyl)-3-methylsulfanyl-3-methylsulfinylprop-2-en-1-one has a molecular weight of 319.25 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-bromophenyl)-3-methylsulfanyl-3-methylsulfinylprop-2-en-1-one is sourced from PubChem (CID 22595708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).