3-(oxetan-3-ylsulfanyl)propanenitrile

C6H9NOS — CID 79321891

IUPAC3-(oxetan-3-ylsulfanyl)propanenitrile
SMILESN#CCCSC1COC1
InChIInChI=1S/C6H9NOS/c7-2-1-3-9-6-4-8-5-6/h6H,1,3-5H2
InChIKeyZIKBHPXCSHFGTE-UHFFFAOYSA-N
MW143.21 g/mol
LogP1.03
Rot. Bonds3

About 3-(oxetan-3-ylsulfanyl)propanenitrile

3-(oxetan-3-ylsulfanyl)propanenitrile (PubChem CID 79321891) has the molecular formula C6H9NOS and a molecular weight of 143.21 g/mol. Its IUPAC name is 3-(oxetan-3-ylsulfanyl)propanenitrile.

Molecular Properties

Compound Name3-(oxetan-3-ylsulfanyl)propanenitrile
PubChem CID79321891
Molecular FormulaC6H9NOS
Molecular Weight143.21 g/mol
Exact Mass143.04
IUPAC Name3-(oxetan-3-ylsulfanyl)propanenitrile
SMILESN#CCCSC1COC1
InChIInChI=1S/C6H9NOS/c7-2-1-3-9-6-4-8-5-6/h6H,1,3-5H2
InChIKeyZIKBHPXCSHFGTE-UHFFFAOYSA-N
XLogP1.03
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.21
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(oxetan-3-ylsulfanyl)propanenitrile?
The IUPAC name of 3-(oxetan-3-ylsulfanyl)propanenitrile (CID 79321891) is 3-(oxetan-3-ylsulfanyl)propanenitrile.
What is the SMILES notation for 3-(oxetan-3-ylsulfanyl)propanenitrile?
The canonical SMILES for 3-(oxetan-3-ylsulfanyl)propanenitrile is N#CCCSC1COC1.
What is the InChIKey of 3-(oxetan-3-ylsulfanyl)propanenitrile?
The InChIKey is ZIKBHPXCSHFGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NOS/c7-2-1-3-9-6-4-8-5-6/h6H,1,3-5H2.
What are the key properties of 3-(oxetan-3-ylsulfanyl)propanenitrile?
3-(oxetan-3-ylsulfanyl)propanenitrile has a molecular weight of 143.21 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxetan-3-ylsulfanyl)propanenitrile is sourced from PubChem (CID 79321891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).