2-(thiolan-2-yl)pyrimidine-5-carbaldehyde

C9H10N2OS — CID 80637912

IUPAC2-(thiolan-2-yl)pyrimidine-5-carbaldehyde
SMILESO=Cc1cnc(C2CCCS2)nc1
InChIInChI=1S/C9H10N2OS/c12-6-7-4-10-9(11-5-7)8-2-1-3-13-8/h4-6,8H,1-3H2
InChIKeyOYJRSYFFZZNPKJ-UHFFFAOYSA-N
MW194.26 g/mol
LogP1.86
Rot. Bonds2

About 2-(thiolan-2-yl)pyrimidine-5-carbaldehyde

2-(thiolan-2-yl)pyrimidine-5-carbaldehyde (PubChem CID 80637912) has the molecular formula C9H10N2OS and a molecular weight of 194.26 g/mol. Its IUPAC name is 2-(thiolan-2-yl)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-(thiolan-2-yl)pyrimidine-5-carbaldehyde
PubChem CID80637912
Molecular FormulaC9H10N2OS
Molecular Weight194.26 g/mol
Exact Mass194.05
IUPAC Name2-(thiolan-2-yl)pyrimidine-5-carbaldehyde
SMILESO=Cc1cnc(C2CCCS2)nc1
InChIInChI=1S/C9H10N2OS/c12-6-7-4-10-9(11-5-7)8-2-1-3-13-8/h4-6,8H,1-3H2
InChIKeyOYJRSYFFZZNPKJ-UHFFFAOYSA-N
XLogP1.86
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.26
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(thiolan-2-yl)pyrimidine-5-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-(thiolan-2-yl)pyrimidine-5-carbaldehyde?
The IUPAC name of 2-(thiolan-2-yl)pyrimidine-5-carbaldehyde (CID 80637912) is 2-(thiolan-2-yl)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-(thiolan-2-yl)pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-(thiolan-2-yl)pyrimidine-5-carbaldehyde is O=Cc1cnc(C2CCCS2)nc1.
What is the InChIKey of 2-(thiolan-2-yl)pyrimidine-5-carbaldehyde?
The InChIKey is OYJRSYFFZZNPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2OS/c12-6-7-4-10-9(11-5-7)8-2-1-3-13-8/h4-6,8H,1-3H2.
What are the key properties of 2-(thiolan-2-yl)pyrimidine-5-carbaldehyde?
2-(thiolan-2-yl)pyrimidine-5-carbaldehyde has a molecular weight of 194.26 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiolan-2-yl)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 80637912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).