4,5-dihydro-1,3-oxazol-4-ylmethanethiol

C4H7NOS — CID 90791132

IUPAC4,5-dihydro-1,3-oxazol-4-ylmethanethiol
SMILESSCC1COC=N1
InChIInChI=1S/C4H7NOS/c7-2-4-1-6-3-5-4/h3-4,7H,1-2H2
InChIKeyICNCXIDIBNSTOJ-UHFFFAOYSA-N
MW117.17 g/mol
LogP0.34
Rot. Bonds1

About 4,5-dihydro-1,3-oxazol-4-ylmethanethiol

4,5-dihydro-1,3-oxazol-4-ylmethanethiol (PubChem CID 90791132) has the molecular formula C4H7NOS and a molecular weight of 117.17 g/mol. Its IUPAC name is 4,5-dihydro-1,3-oxazol-4-ylmethanethiol.

Molecular Properties

Compound Name4,5-dihydro-1,3-oxazol-4-ylmethanethiol
PubChem CID90791132
Molecular FormulaC4H7NOS
Molecular Weight117.17 g/mol
Exact Mass117.02
IUPAC Name4,5-dihydro-1,3-oxazol-4-ylmethanethiol
SMILESSCC1COC=N1
InChIInChI=1S/C4H7NOS/c7-2-4-1-6-3-5-4/h3-4,7H,1-2H2
InChIKeyICNCXIDIBNSTOJ-UHFFFAOYSA-N
XLogP0.34
TPSA21.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.17
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-1,3-oxazol-4-ylmethanethiol?
The IUPAC name of 4,5-dihydro-1,3-oxazol-4-ylmethanethiol (CID 90791132) is 4,5-dihydro-1,3-oxazol-4-ylmethanethiol.
What is the SMILES notation for 4,5-dihydro-1,3-oxazol-4-ylmethanethiol?
The canonical SMILES for 4,5-dihydro-1,3-oxazol-4-ylmethanethiol is SCC1COC=N1.
What is the InChIKey of 4,5-dihydro-1,3-oxazol-4-ylmethanethiol?
The InChIKey is ICNCXIDIBNSTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NOS/c7-2-4-1-6-3-5-4/h3-4,7H,1-2H2.
What are the key properties of 4,5-dihydro-1,3-oxazol-4-ylmethanethiol?
4,5-dihydro-1,3-oxazol-4-ylmethanethiol has a molecular weight of 117.17 g/mol, XLogP of 0.34, 1 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-oxazol-4-ylmethanethiol is sourced from PubChem (CID 90791132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).