3-[hydroxy(thiophen-2-yl)methyl]but-3-en-2-one

C9H10O2S — CID 24867786

IUPAC3-[hydroxy(thiophen-2-yl)methyl]but-3-en-2-one
SMILESC=C(C(C)=O)C(O)c1cccs1
InChIInChI=1S/C9H10O2S/c1-6(7(2)10)9(11)8-4-3-5-12-8/h3-5,9,11H,1H2,2H3
InChIKeyYMPSXVWACRWYFN-UHFFFAOYSA-N
MW182.24 g/mol
LogP1.93
Rot. Bonds3

About 3-[hydroxy(thiophen-2-yl)methyl]but-3-en-2-one

3-[hydroxy(thiophen-2-yl)methyl]but-3-en-2-one (PubChem CID 24867786) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is 3-[hydroxy(thiophen-2-yl)methyl]but-3-en-2-one.

Molecular Properties

Compound Name3-[hydroxy(thiophen-2-yl)methyl]but-3-en-2-one
PubChem CID24867786
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Name3-[hydroxy(thiophen-2-yl)methyl]but-3-en-2-one
SMILESC=C(C(C)=O)C(O)c1cccs1
InChIInChI=1S/C9H10O2S/c1-6(7(2)10)9(11)8-4-3-5-12-8/h3-5,9,11H,1H2,2H3
InChIKeyYMPSXVWACRWYFN-UHFFFAOYSA-N
XLogP1.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 51.93
H-Bond Donors ≤ 51
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 3-[hydroxy(thiophen-2-yl)methyl]but-3-en-2-one?
The IUPAC name of 3-[hydroxy(thiophen-2-yl)methyl]but-3-en-2-one (CID 24867786) is 3-[hydroxy(thiophen-2-yl)methyl]but-3-en-2-one.
What is the SMILES notation for 3-[hydroxy(thiophen-2-yl)methyl]but-3-en-2-one?
The canonical SMILES for 3-[hydroxy(thiophen-2-yl)methyl]but-3-en-2-one is C=C(C(C)=O)C(O)c1cccs1.
What is the InChIKey of 3-[hydroxy(thiophen-2-yl)methyl]but-3-en-2-one?
The InChIKey is YMPSXVWACRWYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c1-6(7(2)10)9(11)8-4-3-5-12-8/h3-5,9,11H,1H2,2H3.
What are the key properties of 3-[hydroxy(thiophen-2-yl)methyl]but-3-en-2-one?
3-[hydroxy(thiophen-2-yl)methyl]but-3-en-2-one has a molecular weight of 182.24 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy(thiophen-2-yl)methyl]but-3-en-2-one is sourced from PubChem (CID 24867786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).