4-(oxan-4-ylsulfanyl)butanenitrile

C9H15NOS — CID 62995537

IUPAC4-(oxan-4-ylsulfanyl)butanenitrile
SMILESN#CCCCSC1CCOCC1
InChIInChI=1S/C9H15NOS/c10-5-1-2-8-12-9-3-6-11-7-4-9/h9H,1-4,6-8H2
InChIKeyZHSKNBKNPXBOAS-UHFFFAOYSA-N
MW185.29 g/mol
LogP2.20
Rot. Bonds4

About 4-(oxan-4-ylsulfanyl)butanenitrile

4-(oxan-4-ylsulfanyl)butanenitrile (PubChem CID 62995537) has the molecular formula C9H15NOS and a molecular weight of 185.29 g/mol. Its IUPAC name is 4-(oxan-4-ylsulfanyl)butanenitrile.

Molecular Properties

Compound Name4-(oxan-4-ylsulfanyl)butanenitrile
PubChem CID62995537
Molecular FormulaC9H15NOS
Molecular Weight185.29 g/mol
Exact Mass185.09
IUPAC Name4-(oxan-4-ylsulfanyl)butanenitrile
SMILESN#CCCCSC1CCOCC1
InChIInChI=1S/C9H15NOS/c10-5-1-2-8-12-9-3-6-11-7-4-9/h9H,1-4,6-8H2
InChIKeyZHSKNBKNPXBOAS-UHFFFAOYSA-N
XLogP2.20
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.29
LogP ≤ 52.20
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 4-(oxan-4-ylsulfanyl)butanenitrile?
The IUPAC name of 4-(oxan-4-ylsulfanyl)butanenitrile (CID 62995537) is 4-(oxan-4-ylsulfanyl)butanenitrile.
What is the SMILES notation for 4-(oxan-4-ylsulfanyl)butanenitrile?
The canonical SMILES for 4-(oxan-4-ylsulfanyl)butanenitrile is N#CCCCSC1CCOCC1.
What is the InChIKey of 4-(oxan-4-ylsulfanyl)butanenitrile?
The InChIKey is ZHSKNBKNPXBOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NOS/c10-5-1-2-8-12-9-3-6-11-7-4-9/h9H,1-4,6-8H2.
What are the key properties of 4-(oxan-4-ylsulfanyl)butanenitrile?
4-(oxan-4-ylsulfanyl)butanenitrile has a molecular weight of 185.29 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-4-ylsulfanyl)butanenitrile is sourced from PubChem (CID 62995537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).