3-(2-methoxyethylsulfanyl)butanenitrile

C7H13NOS — CID 60915383

IUPAC3-(2-methoxyethylsulfanyl)butanenitrile
SMILESCOCCSC(C)CC#N
InChIInChI=1S/C7H13NOS/c1-7(3-4-8)10-6-5-9-2/h7H,3,5-6H2,1-2H3
InChIKeyBLZPIUAVZISDOR-UHFFFAOYSA-N
MW159.25 g/mol
LogP1.67
Rot. Bonds5

About 3-(2-methoxyethylsulfanyl)butanenitrile

3-(2-methoxyethylsulfanyl)butanenitrile (PubChem CID 60915383) has the molecular formula C7H13NOS and a molecular weight of 159.25 g/mol. Its IUPAC name is 3-(2-methoxyethylsulfanyl)butanenitrile.

Molecular Properties

Compound Name3-(2-methoxyethylsulfanyl)butanenitrile
PubChem CID60915383
Molecular FormulaC7H13NOS
Molecular Weight159.25 g/mol
Exact Mass159.07
IUPAC Name3-(2-methoxyethylsulfanyl)butanenitrile
SMILESCOCCSC(C)CC#N
InChIInChI=1S/C7H13NOS/c1-7(3-4-8)10-6-5-9-2/h7H,3,5-6H2,1-2H3
InChIKeyBLZPIUAVZISDOR-UHFFFAOYSA-N
XLogP1.67
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.25
LogP ≤ 51.67
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-(2-methoxyethylsulfanyl)butanenitrile?
The IUPAC name of 3-(2-methoxyethylsulfanyl)butanenitrile (CID 60915383) is 3-(2-methoxyethylsulfanyl)butanenitrile.
What is the SMILES notation for 3-(2-methoxyethylsulfanyl)butanenitrile?
The canonical SMILES for 3-(2-methoxyethylsulfanyl)butanenitrile is COCCSC(C)CC#N.
What is the InChIKey of 3-(2-methoxyethylsulfanyl)butanenitrile?
The InChIKey is BLZPIUAVZISDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NOS/c1-7(3-4-8)10-6-5-9-2/h7H,3,5-6H2,1-2H3.
What are the key properties of 3-(2-methoxyethylsulfanyl)butanenitrile?
3-(2-methoxyethylsulfanyl)butanenitrile has a molecular weight of 159.25 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethylsulfanyl)butanenitrile is sourced from PubChem (CID 60915383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).