1,3-oxazole-4-carbothialdehyde

C4H3NOS — CID 101009256

IUPAC1,3-oxazole-4-carbothialdehyde
SMILESS=Cc1cocn1
InChIInChI=1S/C4H3NOS/c7-2-4-1-6-3-5-4/h1-3H
InChIKeyMAQHLZGEHQEEKY-UHFFFAOYSA-N
MW113.14 g/mol
LogP1.02
Rot. Bonds1

About 1,3-oxazole-4-carbothialdehyde

1,3-oxazole-4-carbothialdehyde (PubChem CID 101009256) has the molecular formula C4H3NOS and a molecular weight of 113.14 g/mol. Its IUPAC name is 1,3-oxazole-4-carbothialdehyde.

Molecular Properties

Compound Name1,3-oxazole-4-carbothialdehyde
PubChem CID101009256
Molecular FormulaC4H3NOS
Molecular Weight113.14 g/mol
Exact Mass112.99
IUPAC Name1,3-oxazole-4-carbothialdehyde
SMILESS=Cc1cocn1
InChIInChI=1S/C4H3NOS/c7-2-4-1-6-3-5-4/h1-3H
InChIKeyMAQHLZGEHQEEKY-UHFFFAOYSA-N
XLogP1.02
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.14
LogP ≤ 51.02
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 1,3-oxazole-4-carbothialdehyde?
The IUPAC name of 1,3-oxazole-4-carbothialdehyde (CID 101009256) is 1,3-oxazole-4-carbothialdehyde.
What is the SMILES notation for 1,3-oxazole-4-carbothialdehyde?
The canonical SMILES for 1,3-oxazole-4-carbothialdehyde is S=Cc1cocn1.
What is the InChIKey of 1,3-oxazole-4-carbothialdehyde?
The InChIKey is MAQHLZGEHQEEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3NOS/c7-2-4-1-6-3-5-4/h1-3H.
What are the key properties of 1,3-oxazole-4-carbothialdehyde?
1,3-oxazole-4-carbothialdehyde has a molecular weight of 113.14 g/mol, XLogP of 1.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-oxazole-4-carbothialdehyde is sourced from PubChem (CID 101009256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).