1,2-oxazole-3-carbothialdehyde

C4H3NOS — CID 22134888

IUPAC1,2-oxazole-3-carbothialdehyde
SMILESS=Cc1ccon1
InChIInChI=1S/C4H3NOS/c7-3-4-1-2-6-5-4/h1-3H
InChIKeyNLKWINZJDHAKCA-UHFFFAOYSA-N
MW113.14 g/mol
LogP1.02
Rot. Bonds1

About 1,2-oxazole-3-carbothialdehyde

1,2-oxazole-3-carbothialdehyde (PubChem CID 22134888) has the molecular formula C4H3NOS and a molecular weight of 113.14 g/mol. Its IUPAC name is 1,2-oxazole-3-carbothialdehyde.

Molecular Properties

Compound Name1,2-oxazole-3-carbothialdehyde
PubChem CID22134888
Molecular FormulaC4H3NOS
Molecular Weight113.14 g/mol
Exact Mass112.99
IUPAC Name1,2-oxazole-3-carbothialdehyde
SMILESS=Cc1ccon1
InChIInChI=1S/C4H3NOS/c7-3-4-1-2-6-5-4/h1-3H
InChIKeyNLKWINZJDHAKCA-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 1,2-oxazole-3-carbothialdehyde?
The IUPAC name of 1,2-oxazole-3-carbothialdehyde (CID 22134888) is 1,2-oxazole-3-carbothialdehyde.
What is the SMILES notation for 1,2-oxazole-3-carbothialdehyde?
The canonical SMILES for 1,2-oxazole-3-carbothialdehyde is S=Cc1ccon1.
What is the InChIKey of 1,2-oxazole-3-carbothialdehyde?
The InChIKey is NLKWINZJDHAKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3NOS/c7-3-4-1-2-6-5-4/h1-3H.
What are the key properties of 1,2-oxazole-3-carbothialdehyde?
1,2-oxazole-3-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 1,2-oxazole-3-carbothialdehyde is sourced from PubChem (CID 22134888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).