2-(thian-3-ylmethyl)-1,3-oxazole-4-carbaldehyde

C10H13NO2S — CID 115083368

IUPAC2-(thian-3-ylmethyl)-1,3-oxazole-4-carbaldehyde
SMILESO=Cc1coc(CC2CCCSC2)n1
InChIInChI=1S/C10H13NO2S/c12-5-9-6-13-10(11-9)4-8-2-1-3-14-7-8/h5-6,8H,1-4,7H2
InChIKeyMFZYAVYCKQUQFY-UHFFFAOYSA-N
MW211.29 g/mol
LogP2.17
Rot. Bonds3

About 2-(thian-3-ylmethyl)-1,3-oxazole-4-carbaldehyde

2-(thian-3-ylmethyl)-1,3-oxazole-4-carbaldehyde (PubChem CID 115083368) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is 2-(thian-3-ylmethyl)-1,3-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name2-(thian-3-ylmethyl)-1,3-oxazole-4-carbaldehyde
PubChem CID115083368
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name2-(thian-3-ylmethyl)-1,3-oxazole-4-carbaldehyde
SMILESO=Cc1coc(CC2CCCSC2)n1
InChIInChI=1S/C10H13NO2S/c12-5-9-6-13-10(11-9)4-8-2-1-3-14-7-8/h5-6,8H,1-4,7H2
InChIKeyMFZYAVYCKQUQFY-UHFFFAOYSA-N
XLogP2.17
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(thian-3-ylmethyl)-1,3-oxazole-4-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 2-(thian-3-ylmethyl)-1,3-oxazole-4-carbaldehyde?
The IUPAC name of 2-(thian-3-ylmethyl)-1,3-oxazole-4-carbaldehyde (CID 115083368) is 2-(thian-3-ylmethyl)-1,3-oxazole-4-carbaldehyde.
What is the SMILES notation for 2-(thian-3-ylmethyl)-1,3-oxazole-4-carbaldehyde?
The canonical SMILES for 2-(thian-3-ylmethyl)-1,3-oxazole-4-carbaldehyde is O=Cc1coc(CC2CCCSC2)n1.
What is the InChIKey of 2-(thian-3-ylmethyl)-1,3-oxazole-4-carbaldehyde?
The InChIKey is MFZYAVYCKQUQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c12-5-9-6-13-10(11-9)4-8-2-1-3-14-7-8/h5-6,8H,1-4,7H2.
What are the key properties of 2-(thian-3-ylmethyl)-1,3-oxazole-4-carbaldehyde?
2-(thian-3-ylmethyl)-1,3-oxazole-4-carbaldehyde has a molecular weight of 211.29 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-3-ylmethyl)-1,3-oxazole-4-carbaldehyde is sourced from PubChem (CID 115083368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).