3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanal

C12H12N2O2S — CID 4520484

IUPAC3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanal
SMILESCc1ccc(-c2nnc(SCCC=O)o2)cc1
InChIInChI=1S/C12H12N2O2S/c1-9-3-5-10(6-4-9)11-13-14-12(16-11)17-8-2-7-15/h3-7H,2,8H2,1H3
InChIKeyKDRFOJLDZJWTSM-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.73
Rot. Bonds5

About 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanal

3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanal (PubChem CID 4520484) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanal.

Molecular Properties

Compound Name3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanal
PubChem CID4520484
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanal
SMILESCc1ccc(-c2nnc(SCCC=O)o2)cc1
InChIInChI=1S/C12H12N2O2S/c1-9-3-5-10(6-4-9)11-13-14-12(16-11)17-8-2-7-15/h3-7H,2,8H2,1H3
InChIKeyKDRFOJLDZJWTSM-UHFFFAOYSA-N
XLogP2.73
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanal 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-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanal?
The IUPAC name of 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanal (CID 4520484) is 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanal.
What is the SMILES notation for 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanal?
The canonical SMILES for 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanal is Cc1ccc(-c2nnc(SCCC=O)o2)cc1.
What is the InChIKey of 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanal?
The InChIKey is KDRFOJLDZJWTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-9-3-5-10(6-4-9)11-13-14-12(16-11)17-8-2-7-15/h3-7H,2,8H2,1H3.
What are the key properties of 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanal?
3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanal has a molecular weight of 248.31 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanal is sourced from PubChem (CID 4520484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).