3-(2-oxo-1,3-benzoxathiol-7-yl)butanal

C11H10O3S — CID 117318048

IUPAC3-(2-oxo-1,3-benzoxathiol-7-yl)butanal
SMILESCC(CC=O)c1cccc2sc(=O)oc12
InChIInChI=1S/C11H10O3S/c1-7(5-6-12)8-3-2-4-9-10(8)14-11(13)15-9/h2-4,6-7H,5H2,1H3
InChIKeyYMQYNNNYDXMDTJ-UHFFFAOYSA-N
MW222.26 g/mol
LogP2.55
Rot. Bonds3

About 3-(2-oxo-1,3-benzoxathiol-7-yl)butanal

3-(2-oxo-1,3-benzoxathiol-7-yl)butanal (PubChem CID 117318048) has the molecular formula C11H10O3S and a molecular weight of 222.26 g/mol. Its IUPAC name is 3-(2-oxo-1,3-benzoxathiol-7-yl)butanal.

Molecular Properties

Compound Name3-(2-oxo-1,3-benzoxathiol-7-yl)butanal
PubChem CID117318048
Molecular FormulaC11H10O3S
Molecular Weight222.26 g/mol
Exact Mass222.04
IUPAC Name3-(2-oxo-1,3-benzoxathiol-7-yl)butanal
SMILESCC(CC=O)c1cccc2sc(=O)oc12
InChIInChI=1S/C11H10O3S/c1-7(5-6-12)8-3-2-4-9-10(8)14-11(13)15-9/h2-4,6-7H,5H2,1H3
InChIKeyYMQYNNNYDXMDTJ-UHFFFAOYSA-N
XLogP2.55
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-oxo-1,3-benzoxathiol-7-yl)butanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-1,3-benzoxathiol-7-yl)butanal?
The IUPAC name of 3-(2-oxo-1,3-benzoxathiol-7-yl)butanal (CID 117318048) is 3-(2-oxo-1,3-benzoxathiol-7-yl)butanal.
What is the SMILES notation for 3-(2-oxo-1,3-benzoxathiol-7-yl)butanal?
The canonical SMILES for 3-(2-oxo-1,3-benzoxathiol-7-yl)butanal is CC(CC=O)c1cccc2sc(=O)oc12.
What is the InChIKey of 3-(2-oxo-1,3-benzoxathiol-7-yl)butanal?
The InChIKey is YMQYNNNYDXMDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3S/c1-7(5-6-12)8-3-2-4-9-10(8)14-11(13)15-9/h2-4,6-7H,5H2,1H3.
What are the key properties of 3-(2-oxo-1,3-benzoxathiol-7-yl)butanal?
3-(2-oxo-1,3-benzoxathiol-7-yl)butanal has a molecular weight of 222.26 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-1,3-benzoxathiol-7-yl)butanal is sourced from PubChem (CID 117318048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).