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

C9H11NO2S — CID 115021102

IUPAC2-(3-methylthiolan-3-yl)-1,3-oxazole-4-carbaldehyde
SMILESCC1(c2nc(C=O)co2)CCSC1
InChIInChI=1S/C9H11NO2S/c1-9(2-3-13-6-9)8-10-7(4-11)5-12-8/h4-5H,2-3,6H2,1H3
InChIKeySRPGMPZIYUWBJI-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.88
Rot. Bonds2

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

2-(3-methylthiolan-3-yl)-1,3-oxazole-4-carbaldehyde (PubChem CID 115021102) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 2-(3-methylthiolan-3-yl)-1,3-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name2-(3-methylthiolan-3-yl)-1,3-oxazole-4-carbaldehyde
PubChem CID115021102
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name2-(3-methylthiolan-3-yl)-1,3-oxazole-4-carbaldehyde
SMILESCC1(c2nc(C=O)co2)CCSC1
InChIInChI=1S/C9H11NO2S/c1-9(2-3-13-6-9)8-10-7(4-11)5-12-8/h4-5H,2-3,6H2,1H3
InChIKeySRPGMPZIYUWBJI-UHFFFAOYSA-N
XLogP1.88
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.88
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-(3-methylthiolan-3-yl)-1,3-oxazole-4-carbaldehyde?
The IUPAC name of 2-(3-methylthiolan-3-yl)-1,3-oxazole-4-carbaldehyde (CID 115021102) is 2-(3-methylthiolan-3-yl)-1,3-oxazole-4-carbaldehyde.
What is the SMILES notation for 2-(3-methylthiolan-3-yl)-1,3-oxazole-4-carbaldehyde?
The canonical SMILES for 2-(3-methylthiolan-3-yl)-1,3-oxazole-4-carbaldehyde is CC1(c2nc(C=O)co2)CCSC1.
What is the InChIKey of 2-(3-methylthiolan-3-yl)-1,3-oxazole-4-carbaldehyde?
The InChIKey is SRPGMPZIYUWBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-9(2-3-13-6-9)8-10-7(4-11)5-12-8/h4-5H,2-3,6H2,1H3.
What are the key properties of 2-(3-methylthiolan-3-yl)-1,3-oxazole-4-carbaldehyde?
2-(3-methylthiolan-3-yl)-1,3-oxazole-4-carbaldehyde has a molecular weight of 197.26 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylthiolan-3-yl)-1,3-oxazole-4-carbaldehyde is sourced from PubChem (CID 115021102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).