(E)-4-(4-bromo-5-methylthiophen-2-yl)but-3-en-2-one

C9H9BrOS — CID 102844806

IUPAC(E)-4-(4-bromo-5-methylthiophen-2-yl)but-3-en-2-one
SMILESCC(=O)/C=C/c1cc(Br)c(C)s1
InChIInChI=1S/C9H9BrOS/c1-6(11)3-4-8-5-9(10)7(2)12-8/h3-5H,1-2H3/b4-3+
InChIKeyNMFYHQYNJHWIGA-ONEGZZNKSA-N
MW245.14 g/mol
LogP3.42
Rot. Bonds2

About (E)-4-(4-bromo-5-methylthiophen-2-yl)but-3-en-2-one

(E)-4-(4-bromo-5-methylthiophen-2-yl)but-3-en-2-one (PubChem CID 102844806) has the molecular formula C9H9BrOS and a molecular weight of 245.14 g/mol. Its IUPAC name is (E)-4-(4-bromo-5-methylthiophen-2-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(4-bromo-5-methylthiophen-2-yl)but-3-en-2-one
PubChem CID102844806
Molecular FormulaC9H9BrOS
Molecular Weight245.14 g/mol
Exact Mass243.96
IUPAC Name(E)-4-(4-bromo-5-methylthiophen-2-yl)but-3-en-2-one
SMILESCC(=O)/C=C/c1cc(Br)c(C)s1
InChIInChI=1S/C9H9BrOS/c1-6(11)3-4-8-5-9(10)7(2)12-8/h3-5H,1-2H3/b4-3+
InChIKeyNMFYHQYNJHWIGA-ONEGZZNKSA-N
XLogP3.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.14
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-4-(4-bromo-5-methylthiophen-2-yl)but-3-en-2-one?
The IUPAC name of (E)-4-(4-bromo-5-methylthiophen-2-yl)but-3-en-2-one (CID 102844806) is (E)-4-(4-bromo-5-methylthiophen-2-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(4-bromo-5-methylthiophen-2-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-(4-bromo-5-methylthiophen-2-yl)but-3-en-2-one is CC(=O)/C=C/c1cc(Br)c(C)s1.
What is the InChIKey of (E)-4-(4-bromo-5-methylthiophen-2-yl)but-3-en-2-one?
The InChIKey is NMFYHQYNJHWIGA-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H9BrOS/c1-6(11)3-4-8-5-9(10)7(2)12-8/h3-5H,1-2H3/b4-3+.
What are the key properties of (E)-4-(4-bromo-5-methylthiophen-2-yl)but-3-en-2-one?
(E)-4-(4-bromo-5-methylthiophen-2-yl)but-3-en-2-one has a molecular weight of 245.14 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-bromo-5-methylthiophen-2-yl)but-3-en-2-one is sourced from PubChem (CID 102844806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).