4,5-dihydro-1,3-oxazole-4-thiol

C3H5NOS — CID 86240400

IUPAC4,5-dihydro-1,3-oxazole-4-thiol
SMILESSC1COC=N1
InChIInChI=1S/C3H5NOS/c6-3-1-5-2-4-3/h2-3,6H,1H2
InChIKeyPZROVYLPRVHDQG-UHFFFAOYSA-N
MW103.15 g/mol
LogP0.30
Rot. Bonds

About 4,5-dihydro-1,3-oxazole-4-thiol

4,5-dihydro-1,3-oxazole-4-thiol (PubChem CID 86240400) has the molecular formula C3H5NOS and a molecular weight of 103.15 g/mol. Its IUPAC name is 4,5-dihydro-1,3-oxazole-4-thiol.

Molecular Properties

Compound Name4,5-dihydro-1,3-oxazole-4-thiol
PubChem CID86240400
Molecular FormulaC3H5NOS
Molecular Weight103.15 g/mol
Exact Mass103.01
IUPAC Name4,5-dihydro-1,3-oxazole-4-thiol
SMILESSC1COC=N1
InChIInChI=1S/C3H5NOS/c6-3-1-5-2-4-3/h2-3,6H,1H2
InChIKeyPZROVYLPRVHDQG-UHFFFAOYSA-N
XLogP0.30
TPSA21.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500103.15
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-Thiooxazoline
CID 164890439
4,5-Dihydro-1,3-oxazol-4-ylmethanethiol
CID 90791132

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-1,3-oxazole-4-thiol?
The IUPAC name of 4,5-dihydro-1,3-oxazole-4-thiol (CID 86240400) is 4,5-dihydro-1,3-oxazole-4-thiol.
What is the SMILES notation for 4,5-dihydro-1,3-oxazole-4-thiol?
The canonical SMILES for 4,5-dihydro-1,3-oxazole-4-thiol is SC1COC=N1.
What is the InChIKey of 4,5-dihydro-1,3-oxazole-4-thiol?
The InChIKey is PZROVYLPRVHDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5NOS/c6-3-1-5-2-4-3/h2-3,6H,1H2.
What are the key properties of 4,5-dihydro-1,3-oxazole-4-thiol?
4,5-dihydro-1,3-oxazole-4-thiol has a molecular weight of 103.15 g/mol, XLogP of 0.30, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-1,3-oxazole-4-thiol is sourced from PubChem (CID 86240400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).