4,5-dihydro-1,2-oxazole-3-carbothialdehyde

C4H5NOS — CID 174587737

IUPAC4,5-dihydro-1,2-oxazole-3-carbothialdehyde
SMILESS=CC1=NOCC1
InChIInChI=1S/C4H5NOS/c7-3-4-1-2-6-5-4/h3H,1-2H2
InChIKeyRVFFOMYRBQWXAZ-UHFFFAOYSA-N
MW115.16 g/mol
LogP0.76
Rot. Bonds1

About 4,5-dihydro-1,2-oxazole-3-carbothialdehyde

4,5-dihydro-1,2-oxazole-3-carbothialdehyde (PubChem CID 174587737) has the molecular formula C4H5NOS and a molecular weight of 115.16 g/mol. Its IUPAC name is 4,5-dihydro-1,2-oxazole-3-carbothialdehyde.

Molecular Properties

Compound Name4,5-dihydro-1,2-oxazole-3-carbothialdehyde
PubChem CID174587737
Molecular FormulaC4H5NOS
Molecular Weight115.16 g/mol
Exact Mass115.01
IUPAC Name4,5-dihydro-1,2-oxazole-3-carbothialdehyde
SMILESS=CC1=NOCC1
InChIInChI=1S/C4H5NOS/c7-3-4-1-2-6-5-4/h3H,1-2H2
InChIKeyRVFFOMYRBQWXAZ-UHFFFAOYSA-N
XLogP0.76
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.16
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-1,2-oxazole-3-carbothialdehyde?
The IUPAC name of 4,5-dihydro-1,2-oxazole-3-carbothialdehyde (CID 174587737) is 4,5-dihydro-1,2-oxazole-3-carbothialdehyde.
What is the SMILES notation for 4,5-dihydro-1,2-oxazole-3-carbothialdehyde?
The canonical SMILES for 4,5-dihydro-1,2-oxazole-3-carbothialdehyde is S=CC1=NOCC1.
What is the InChIKey of 4,5-dihydro-1,2-oxazole-3-carbothialdehyde?
The InChIKey is RVFFOMYRBQWXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NOS/c7-3-4-1-2-6-5-4/h3H,1-2H2.
What are the key properties of 4,5-dihydro-1,2-oxazole-3-carbothialdehyde?
4,5-dihydro-1,2-oxazole-3-carbothialdehyde has a molecular weight of 115.16 g/mol, XLogP of 0.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-1,2-oxazole-3-carbothialdehyde is sourced from PubChem (CID 174587737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).