2-(1-ethoxyethylsulfanyl)propanenitrile

C7H13NOS — CID 15697611

IUPAC2-(1-ethoxyethylsulfanyl)propanenitrile
SMILESCCOC(C)SC(C)C#N
InChIInChI=1S/C7H13NOS/c1-4-9-7(3)10-6(2)5-8/h6-7H,4H2,1-3H3
InChIKeyXVYZQTOFUPCFQF-UHFFFAOYSA-N
MW159.25 g/mol
LogP2.01
Rot. Bonds4

About 2-(1-ethoxyethylsulfanyl)propanenitrile

2-(1-ethoxyethylsulfanyl)propanenitrile (PubChem CID 15697611) has the molecular formula C7H13NOS and a molecular weight of 159.25 g/mol. Its IUPAC name is 2-(1-ethoxyethylsulfanyl)propanenitrile.

Molecular Properties

Compound Name2-(1-ethoxyethylsulfanyl)propanenitrile
PubChem CID15697611
Molecular FormulaC7H13NOS
Molecular Weight159.25 g/mol
Exact Mass159.07
IUPAC Name2-(1-ethoxyethylsulfanyl)propanenitrile
SMILESCCOC(C)SC(C)C#N
InChIInChI=1S/C7H13NOS/c1-4-9-7(3)10-6(2)5-8/h6-7H,4H2,1-3H3
InChIKeyXVYZQTOFUPCFQF-UHFFFAOYSA-N
XLogP2.01
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.25
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxyethylsulfanyl)propanenitrile?
The IUPAC name of 2-(1-ethoxyethylsulfanyl)propanenitrile (CID 15697611) is 2-(1-ethoxyethylsulfanyl)propanenitrile.
What is the SMILES notation for 2-(1-ethoxyethylsulfanyl)propanenitrile?
The canonical SMILES for 2-(1-ethoxyethylsulfanyl)propanenitrile is CCOC(C)SC(C)C#N.
What is the InChIKey of 2-(1-ethoxyethylsulfanyl)propanenitrile?
The InChIKey is XVYZQTOFUPCFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NOS/c1-4-9-7(3)10-6(2)5-8/h6-7H,4H2,1-3H3.
What are the key properties of 2-(1-ethoxyethylsulfanyl)propanenitrile?
2-(1-ethoxyethylsulfanyl)propanenitrile has a molecular weight of 159.25 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxyethylsulfanyl)propanenitrile is sourced from PubChem (CID 15697611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).