2-amino-4-(2-methoxyethylsulfanyl)butanenitrile

C7H14N2OS — CID 63053697

IUPAC2-amino-4-(2-methoxyethylsulfanyl)butanenitrile
SMILESCOCCSCCC(N)C#N
InChIInChI=1S/C7H14N2OS/c1-10-3-5-11-4-2-7(9)6-8/h7H,2-5,9H2,1H3
InChIKeyZCYLWRAWMACUEL-UHFFFAOYSA-N
MW174.27 g/mol
LogP0.61
Rot. Bonds6

About 2-amino-4-(2-methoxyethylsulfanyl)butanenitrile

2-amino-4-(2-methoxyethylsulfanyl)butanenitrile (PubChem CID 63053697) has the molecular formula C7H14N2OS and a molecular weight of 174.27 g/mol. Its IUPAC name is 2-amino-4-(2-methoxyethylsulfanyl)butanenitrile.

Molecular Properties

Compound Name2-amino-4-(2-methoxyethylsulfanyl)butanenitrile
PubChem CID63053697
Molecular FormulaC7H14N2OS
Molecular Weight174.27 g/mol
Exact Mass174.08
IUPAC Name2-amino-4-(2-methoxyethylsulfanyl)butanenitrile
SMILESCOCCSCCC(N)C#N
InChIInChI=1S/C7H14N2OS/c1-10-3-5-11-4-2-7(9)6-8/h7H,2-5,9H2,1H3
InChIKeyZCYLWRAWMACUEL-UHFFFAOYSA-N
XLogP0.61
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.27
LogP ≤ 50.61
H-Bond Donors ≤ 51
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 2-amino-4-(2-methoxyethylsulfanyl)butanenitrile?
The IUPAC name of 2-amino-4-(2-methoxyethylsulfanyl)butanenitrile (CID 63053697) is 2-amino-4-(2-methoxyethylsulfanyl)butanenitrile.
What is the SMILES notation for 2-amino-4-(2-methoxyethylsulfanyl)butanenitrile?
The canonical SMILES for 2-amino-4-(2-methoxyethylsulfanyl)butanenitrile is COCCSCCC(N)C#N.
What is the InChIKey of 2-amino-4-(2-methoxyethylsulfanyl)butanenitrile?
The InChIKey is ZCYLWRAWMACUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2OS/c1-10-3-5-11-4-2-7(9)6-8/h7H,2-5,9H2,1H3.
What are the key properties of 2-amino-4-(2-methoxyethylsulfanyl)butanenitrile?
2-amino-4-(2-methoxyethylsulfanyl)butanenitrile has a molecular weight of 174.27 g/mol, XLogP of 0.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-methoxyethylsulfanyl)butanenitrile is sourced from PubChem (CID 63053697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).