2-amino-2-cyclopropyl-3-(2-methoxyethylsulfanyl)propanenitrile

C9H16N2OS — CID 63906969

IUPAC2-amino-2-cyclopropyl-3-(2-methoxyethylsulfanyl)propanenitrile
SMILESCOCCSCC(N)(C#N)C1CC1
InChIInChI=1S/C9H16N2OS/c1-12-4-5-13-7-9(11,6-10)8-2-3-8/h8H,2-5,7,11H2,1H3
InChIKeyLVJBXHIARFWWCN-UHFFFAOYSA-N
MW200.31 g/mol
LogP1.00
Rot. Bonds6

About 2-amino-2-cyclopropyl-3-(2-methoxyethylsulfanyl)propanenitrile

2-amino-2-cyclopropyl-3-(2-methoxyethylsulfanyl)propanenitrile (PubChem CID 63906969) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is 2-amino-2-cyclopropyl-3-(2-methoxyethylsulfanyl)propanenitrile.

Molecular Properties

Compound Name2-amino-2-cyclopropyl-3-(2-methoxyethylsulfanyl)propanenitrile
PubChem CID63906969
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC Name2-amino-2-cyclopropyl-3-(2-methoxyethylsulfanyl)propanenitrile
SMILESCOCCSCC(N)(C#N)C1CC1
InChIInChI=1S/C9H16N2OS/c1-12-4-5-13-7-9(11,6-10)8-2-3-8/h8H,2-5,7,11H2,1H3
InChIKeyLVJBXHIARFWWCN-UHFFFAOYSA-N
XLogP1.00
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 51.00
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-2-cyclopropyl-3-(2-methoxyethylsulfanyl)propanenitrile?
The IUPAC name of 2-amino-2-cyclopropyl-3-(2-methoxyethylsulfanyl)propanenitrile (CID 63906969) is 2-amino-2-cyclopropyl-3-(2-methoxyethylsulfanyl)propanenitrile.
What is the SMILES notation for 2-amino-2-cyclopropyl-3-(2-methoxyethylsulfanyl)propanenitrile?
The canonical SMILES for 2-amino-2-cyclopropyl-3-(2-methoxyethylsulfanyl)propanenitrile is COCCSCC(N)(C#N)C1CC1.
What is the InChIKey of 2-amino-2-cyclopropyl-3-(2-methoxyethylsulfanyl)propanenitrile?
The InChIKey is LVJBXHIARFWWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS/c1-12-4-5-13-7-9(11,6-10)8-2-3-8/h8H,2-5,7,11H2,1H3.
What are the key properties of 2-amino-2-cyclopropyl-3-(2-methoxyethylsulfanyl)propanenitrile?
2-amino-2-cyclopropyl-3-(2-methoxyethylsulfanyl)propanenitrile has a molecular weight of 200.31 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-cyclopropyl-3-(2-methoxyethylsulfanyl)propanenitrile is sourced from PubChem (CID 63906969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).