2-methylsulfanyl-1,3-oxazole-4-carbaldehyde

C5H5NO2S — CID 44574370

IUPAC2-methylsulfanyl-1,3-oxazole-4-carbaldehyde
SMILESCSc1nc(C=O)co1
InChIInChI=1S/C5H5NO2S/c1-9-5-6-4(2-7)3-8-5/h2-3H,1H3
InChIKeyWGOHCSUVWICFNY-UHFFFAOYSA-N
MW143.17 g/mol
LogP1.21
Rot. Bonds2

About 2-methylsulfanyl-1,3-oxazole-4-carbaldehyde

2-methylsulfanyl-1,3-oxazole-4-carbaldehyde (PubChem CID 44574370) has the molecular formula C5H5NO2S and a molecular weight of 143.17 g/mol. Its IUPAC name is 2-methylsulfanyl-1,3-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name2-methylsulfanyl-1,3-oxazole-4-carbaldehyde
PubChem CID44574370
Molecular FormulaC5H5NO2S
Molecular Weight143.17 g/mol
Exact Mass143.00
IUPAC Name2-methylsulfanyl-1,3-oxazole-4-carbaldehyde
SMILESCSc1nc(C=O)co1
InChIInChI=1S/C5H5NO2S/c1-9-5-6-4(2-7)3-8-5/h2-3H,1H3
InChIKeyWGOHCSUVWICFNY-UHFFFAOYSA-N
XLogP1.21
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.17
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-1,3-oxazole-4-carbaldehyde?
The IUPAC name of 2-methylsulfanyl-1,3-oxazole-4-carbaldehyde (CID 44574370) is 2-methylsulfanyl-1,3-oxazole-4-carbaldehyde.
What is the SMILES notation for 2-methylsulfanyl-1,3-oxazole-4-carbaldehyde?
The canonical SMILES for 2-methylsulfanyl-1,3-oxazole-4-carbaldehyde is CSc1nc(C=O)co1.
What is the InChIKey of 2-methylsulfanyl-1,3-oxazole-4-carbaldehyde?
The InChIKey is WGOHCSUVWICFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO2S/c1-9-5-6-4(2-7)3-8-5/h2-3H,1H3.
What are the key properties of 2-methylsulfanyl-1,3-oxazole-4-carbaldehyde?
2-methylsulfanyl-1,3-oxazole-4-carbaldehyde has a molecular weight of 143.17 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-1,3-oxazole-4-carbaldehyde is sourced from PubChem (CID 44574370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).