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

C8H14N2OS — CID 63906126

IUPAC2-amino-2-cyclopropyl-3-(2-hydroxyethylsulfanyl)propanenitrile
SMILESN#CC(N)(CSCCO)C1CC1
InChIInChI=1S/C8H14N2OS/c9-5-8(10,7-1-2-7)6-12-4-3-11/h7,11H,1-4,6,10H2
InChIKeyHFAAUPPFVYZTTJ-UHFFFAOYSA-N
MW186.28 g/mol
LogP0.34
Rot. Bonds5

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

2-amino-2-cyclopropyl-3-(2-hydroxyethylsulfanyl)propanenitrile (PubChem CID 63906126) has the molecular formula C8H14N2OS and a molecular weight of 186.28 g/mol. Its IUPAC name is 2-amino-2-cyclopropyl-3-(2-hydroxyethylsulfanyl)propanenitrile.

Molecular Properties

Compound Name2-amino-2-cyclopropyl-3-(2-hydroxyethylsulfanyl)propanenitrile
PubChem CID63906126
Molecular FormulaC8H14N2OS
Molecular Weight186.28 g/mol
Exact Mass186.08
IUPAC Name2-amino-2-cyclopropyl-3-(2-hydroxyethylsulfanyl)propanenitrile
SMILESN#CC(N)(CSCCO)C1CC1
InChIInChI=1S/C8H14N2OS/c9-5-8(10,7-1-2-7)6-12-4-3-11/h7,11H,1-4,6,10H2
InChIKeyHFAAUPPFVYZTTJ-UHFFFAOYSA-N
XLogP0.34
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 50.34
H-Bond Donors ≤ 52
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-hydroxyethylsulfanyl)propanenitrile?
The IUPAC name of 2-amino-2-cyclopropyl-3-(2-hydroxyethylsulfanyl)propanenitrile (CID 63906126) is 2-amino-2-cyclopropyl-3-(2-hydroxyethylsulfanyl)propanenitrile.
What is the SMILES notation for 2-amino-2-cyclopropyl-3-(2-hydroxyethylsulfanyl)propanenitrile?
The canonical SMILES for 2-amino-2-cyclopropyl-3-(2-hydroxyethylsulfanyl)propanenitrile is N#CC(N)(CSCCO)C1CC1.
What is the InChIKey of 2-amino-2-cyclopropyl-3-(2-hydroxyethylsulfanyl)propanenitrile?
The InChIKey is HFAAUPPFVYZTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2OS/c9-5-8(10,7-1-2-7)6-12-4-3-11/h7,11H,1-4,6,10H2.
What are the key properties of 2-amino-2-cyclopropyl-3-(2-hydroxyethylsulfanyl)propanenitrile?
2-amino-2-cyclopropyl-3-(2-hydroxyethylsulfanyl)propanenitrile has a molecular weight of 186.28 g/mol, XLogP of 0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-cyclopropyl-3-(2-hydroxyethylsulfanyl)propanenitrile is sourced from PubChem (CID 63906126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).