2-(3-methylthian-3-yl)-1,3-oxazole-4-carbaldehyde

C10H13NO2S — CID 115027473

IUPAC2-(3-methylthian-3-yl)-1,3-oxazole-4-carbaldehyde
SMILESCC1(c2nc(C=O)co2)CCCSC1
InChIInChI=1S/C10H13NO2S/c1-10(3-2-4-14-7-10)9-11-8(5-12)6-13-9/h5-6H,2-4,7H2,1H3
InChIKeyQLXGHZOWPLTFMN-UHFFFAOYSA-N
MW211.29 g/mol
LogP2.27
Rot. Bonds2

About 2-(3-methylthian-3-yl)-1,3-oxazole-4-carbaldehyde

2-(3-methylthian-3-yl)-1,3-oxazole-4-carbaldehyde (PubChem CID 115027473) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is 2-(3-methylthian-3-yl)-1,3-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name2-(3-methylthian-3-yl)-1,3-oxazole-4-carbaldehyde
PubChem CID115027473
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name2-(3-methylthian-3-yl)-1,3-oxazole-4-carbaldehyde
SMILESCC1(c2nc(C=O)co2)CCCSC1
InChIInChI=1S/C10H13NO2S/c1-10(3-2-4-14-7-10)9-11-8(5-12)6-13-9/h5-6H,2-4,7H2,1H3
InChIKeyQLXGHZOWPLTFMN-UHFFFAOYSA-N
XLogP2.27
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-methylthian-3-yl)-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-(3-methylthian-3-yl)-1,3-oxazole-4-carbaldehyde?
The IUPAC name of 2-(3-methylthian-3-yl)-1,3-oxazole-4-carbaldehyde (CID 115027473) is 2-(3-methylthian-3-yl)-1,3-oxazole-4-carbaldehyde.
What is the SMILES notation for 2-(3-methylthian-3-yl)-1,3-oxazole-4-carbaldehyde?
The canonical SMILES for 2-(3-methylthian-3-yl)-1,3-oxazole-4-carbaldehyde is CC1(c2nc(C=O)co2)CCCSC1.
What is the InChIKey of 2-(3-methylthian-3-yl)-1,3-oxazole-4-carbaldehyde?
The InChIKey is QLXGHZOWPLTFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-10(3-2-4-14-7-10)9-11-8(5-12)6-13-9/h5-6H,2-4,7H2,1H3.
What are the key properties of 2-(3-methylthian-3-yl)-1,3-oxazole-4-carbaldehyde?
2-(3-methylthian-3-yl)-1,3-oxazole-4-carbaldehyde has a molecular weight of 211.29 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylthian-3-yl)-1,3-oxazole-4-carbaldehyde is sourced from PubChem (CID 115027473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).