2-(ethylamino)-4-(2-methoxyethylsulfanyl)butanenitrile

C9H18N2OS — CID 63053173

IUPAC2-(ethylamino)-4-(2-methoxyethylsulfanyl)butanenitrile
SMILESCCNC(C#N)CCSCCOC
InChIInChI=1S/C9H18N2OS/c1-3-11-9(8-10)4-6-13-7-5-12-2/h9,11H,3-7H2,1-2H3
InChIKeyRZAPGXDPDLPQID-UHFFFAOYSA-N
MW202.32 g/mol
LogP1.26
Rot. Bonds8

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

2-(ethylamino)-4-(2-methoxyethylsulfanyl)butanenitrile (PubChem CID 63053173) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is 2-(ethylamino)-4-(2-methoxyethylsulfanyl)butanenitrile.

Molecular Properties

Compound Name2-(ethylamino)-4-(2-methoxyethylsulfanyl)butanenitrile
PubChem CID63053173
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC Name2-(ethylamino)-4-(2-methoxyethylsulfanyl)butanenitrile
SMILESCCNC(C#N)CCSCCOC
InChIInChI=1S/C9H18N2OS/c1-3-11-9(8-10)4-6-13-7-5-12-2/h9,11H,3-7H2,1-2H3
InChIKeyRZAPGXDPDLPQID-UHFFFAOYSA-N
XLogP1.26
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 51.26
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-(ethylamino)-4-(2-methoxyethylsulfanyl)butanenitrile?
The IUPAC name of 2-(ethylamino)-4-(2-methoxyethylsulfanyl)butanenitrile (CID 63053173) is 2-(ethylamino)-4-(2-methoxyethylsulfanyl)butanenitrile.
What is the SMILES notation for 2-(ethylamino)-4-(2-methoxyethylsulfanyl)butanenitrile?
The canonical SMILES for 2-(ethylamino)-4-(2-methoxyethylsulfanyl)butanenitrile is CCNC(C#N)CCSCCOC.
What is the InChIKey of 2-(ethylamino)-4-(2-methoxyethylsulfanyl)butanenitrile?
The InChIKey is RZAPGXDPDLPQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS/c1-3-11-9(8-10)4-6-13-7-5-12-2/h9,11H,3-7H2,1-2H3.
What are the key properties of 2-(ethylamino)-4-(2-methoxyethylsulfanyl)butanenitrile?
2-(ethylamino)-4-(2-methoxyethylsulfanyl)butanenitrile has a molecular weight of 202.32 g/mol, XLogP of 1.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-4-(2-methoxyethylsulfanyl)butanenitrile is sourced from PubChem (CID 63053173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).