3-(1,3-oxazol-2-ylsulfanyl)propanenitrile

C6H6N2OS — CID 106922507

IUPAC3-(1,3-oxazol-2-ylsulfanyl)propanenitrile
SMILESN#CCCSc1ncco1
InChIInChI=1S/C6H6N2OS/c7-2-1-5-10-6-8-3-4-9-6/h3-4H,1,5H2
InChIKeyFQAUCXCEOBCJHZ-UHFFFAOYSA-N
MW154.19 g/mol
LogP1.68
Rot. Bonds3

About 3-(1,3-oxazol-2-ylsulfanyl)propanenitrile

3-(1,3-oxazol-2-ylsulfanyl)propanenitrile (PubChem CID 106922507) has the molecular formula C6H6N2OS and a molecular weight of 154.19 g/mol. Its IUPAC name is 3-(1,3-oxazol-2-ylsulfanyl)propanenitrile.

Molecular Properties

Compound Name3-(1,3-oxazol-2-ylsulfanyl)propanenitrile
PubChem CID106922507
Molecular FormulaC6H6N2OS
Molecular Weight154.19 g/mol
Exact Mass154.02
IUPAC Name3-(1,3-oxazol-2-ylsulfanyl)propanenitrile
SMILESN#CCCSc1ncco1
InChIInChI=1S/C6H6N2OS/c7-2-1-5-10-6-8-3-4-9-6/h3-4H,1,5H2
InChIKeyFQAUCXCEOBCJHZ-UHFFFAOYSA-N
XLogP1.68
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.19
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-oxazol-2-ylsulfanyl)propanenitrile?
The IUPAC name of 3-(1,3-oxazol-2-ylsulfanyl)propanenitrile (CID 106922507) is 3-(1,3-oxazol-2-ylsulfanyl)propanenitrile.
What is the SMILES notation for 3-(1,3-oxazol-2-ylsulfanyl)propanenitrile?
The canonical SMILES for 3-(1,3-oxazol-2-ylsulfanyl)propanenitrile is N#CCCSc1ncco1.
What is the InChIKey of 3-(1,3-oxazol-2-ylsulfanyl)propanenitrile?
The InChIKey is FQAUCXCEOBCJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2OS/c7-2-1-5-10-6-8-3-4-9-6/h3-4H,1,5H2.
What are the key properties of 3-(1,3-oxazol-2-ylsulfanyl)propanenitrile?
3-(1,3-oxazol-2-ylsulfanyl)propanenitrile has a molecular weight of 154.19 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-oxazol-2-ylsulfanyl)propanenitrile is sourced from PubChem (CID 106922507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).