(E)-4-[4-(1,3-dioxolan-2-yl)thiophen-2-yl]but-3-en-2-one

C11H12O3S — CID 58112117

IUPAC(E)-4-[4-(1,3-dioxolan-2-yl)thiophen-2-yl]but-3-en-2-one
SMILESCC(=O)/C=C/c1cc(C2OCCO2)cs1
InChIInChI=1S/C11H12O3S/c1-8(12)2-3-10-6-9(7-15-10)11-13-4-5-14-11/h2-3,6-7,11H,4-5H2,1H3/b3-2+
InChIKeyMQQNZFKJVFWHOL-NSCUHMNNSA-N
MW224.28 g/mol
LogP2.40
Rot. Bonds3

About (E)-4-[4-(1,3-dioxolan-2-yl)thiophen-2-yl]but-3-en-2-one

(E)-4-[4-(1,3-dioxolan-2-yl)thiophen-2-yl]but-3-en-2-one (PubChem CID 58112117) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is (E)-4-[4-(1,3-dioxolan-2-yl)thiophen-2-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[4-(1,3-dioxolan-2-yl)thiophen-2-yl]but-3-en-2-one
PubChem CID58112117
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name(E)-4-[4-(1,3-dioxolan-2-yl)thiophen-2-yl]but-3-en-2-one
SMILESCC(=O)/C=C/c1cc(C2OCCO2)cs1
InChIInChI=1S/C11H12O3S/c1-8(12)2-3-10-6-9(7-15-10)11-13-4-5-14-11/h2-3,6-7,11H,4-5H2,1H3/b3-2+
InChIKeyMQQNZFKJVFWHOL-NSCUHMNNSA-N
XLogP2.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(1,3-dioxolan-2-yl)thiophen-2-yl]but-3-en-2-one?
The IUPAC name of (E)-4-[4-(1,3-dioxolan-2-yl)thiophen-2-yl]but-3-en-2-one (CID 58112117) is (E)-4-[4-(1,3-dioxolan-2-yl)thiophen-2-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[4-(1,3-dioxolan-2-yl)thiophen-2-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-[4-(1,3-dioxolan-2-yl)thiophen-2-yl]but-3-en-2-one is CC(=O)/C=C/c1cc(C2OCCO2)cs1.
What is the InChIKey of (E)-4-[4-(1,3-dioxolan-2-yl)thiophen-2-yl]but-3-en-2-one?
The InChIKey is MQQNZFKJVFWHOL-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H12O3S/c1-8(12)2-3-10-6-9(7-15-10)11-13-4-5-14-11/h2-3,6-7,11H,4-5H2,1H3/b3-2+.
What are the key properties of (E)-4-[4-(1,3-dioxolan-2-yl)thiophen-2-yl]but-3-en-2-one?
(E)-4-[4-(1,3-dioxolan-2-yl)thiophen-2-yl]but-3-en-2-one has a molecular weight of 224.28 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(1,3-dioxolan-2-yl)thiophen-2-yl]but-3-en-2-one is sourced from PubChem (CID 58112117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).