3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-6-methylpyridine-2-carbaldehyde

C11H13NO5S — CID 79156842

IUPAC3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-6-methylpyridine-2-carbaldehyde
SMILESCc1ccc(OC2CS(=O)(=O)CC2O)c(C=O)n1
InChIInChI=1S/C11H13NO5S/c1-7-2-3-10(8(4-13)12-7)17-11-6-18(15,16)5-9(11)14/h2-4,9,11,14H,5-6H2,1H3
InChIKeyNNISRCKLTOKZMX-UHFFFAOYSA-N
MW271.29 g/mol
LogP-0.26
Rot. Bonds3

About 3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-6-methylpyridine-2-carbaldehyde

3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-6-methylpyridine-2-carbaldehyde (PubChem CID 79156842) has the molecular formula C11H13NO5S and a molecular weight of 271.29 g/mol. Its IUPAC name is 3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-6-methylpyridine-2-carbaldehyde.

Molecular Properties

Compound Name3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-6-methylpyridine-2-carbaldehyde
PubChem CID79156842
Molecular FormulaC11H13NO5S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Name3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-6-methylpyridine-2-carbaldehyde
SMILESCc1ccc(OC2CS(=O)(=O)CC2O)c(C=O)n1
InChIInChI=1S/C11H13NO5S/c1-7-2-3-10(8(4-13)12-7)17-11-6-18(15,16)5-9(11)14/h2-4,9,11,14H,5-6H2,1H3
InChIKeyNNISRCKLTOKZMX-UHFFFAOYSA-N
XLogP-0.26
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-6-methylpyridine-2-carbaldehyde 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-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-6-methylpyridine-2-carbaldehyde?
The IUPAC name of 3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-6-methylpyridine-2-carbaldehyde (CID 79156842) is 3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-6-methylpyridine-2-carbaldehyde.
What is the SMILES notation for 3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-6-methylpyridine-2-carbaldehyde?
The canonical SMILES for 3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-6-methylpyridine-2-carbaldehyde is Cc1ccc(OC2CS(=O)(=O)CC2O)c(C=O)n1.
What is the InChIKey of 3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-6-methylpyridine-2-carbaldehyde?
The InChIKey is NNISRCKLTOKZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5S/c1-7-2-3-10(8(4-13)12-7)17-11-6-18(15,16)5-9(11)14/h2-4,9,11,14H,5-6H2,1H3.
What are the key properties of 3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-6-methylpyridine-2-carbaldehyde?
3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-6-methylpyridine-2-carbaldehyde has a molecular weight of 271.29 g/mol, XLogP of -0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-6-methylpyridine-2-carbaldehyde is sourced from PubChem (CID 79156842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).