2-amino-4-(2-hydroxyethylsulfanyl)-2-methylpentanenitrile

C8H16N2OS — CID 64711708

IUPAC2-amino-4-(2-hydroxyethylsulfanyl)-2-methylpentanenitrile
SMILESCC(CC(C)(N)C#N)SCCO
InChIInChI=1S/C8H16N2OS/c1-7(12-4-3-11)5-8(2,10)6-9/h7,11H,3-5,10H2,1-2H3
InChIKeyLMZFOUGSDDWRLJ-UHFFFAOYSA-N
MW188.30 g/mol
LogP0.73
Rot. Bonds5

About 2-amino-4-(2-hydroxyethylsulfanyl)-2-methylpentanenitrile

2-amino-4-(2-hydroxyethylsulfanyl)-2-methylpentanenitrile (PubChem CID 64711708) has the molecular formula C8H16N2OS and a molecular weight of 188.30 g/mol. Its IUPAC name is 2-amino-4-(2-hydroxyethylsulfanyl)-2-methylpentanenitrile.

Molecular Properties

Compound Name2-amino-4-(2-hydroxyethylsulfanyl)-2-methylpentanenitrile
PubChem CID64711708
Molecular FormulaC8H16N2OS
Molecular Weight188.30 g/mol
Exact Mass188.10
IUPAC Name2-amino-4-(2-hydroxyethylsulfanyl)-2-methylpentanenitrile
SMILESCC(CC(C)(N)C#N)SCCO
InChIInChI=1S/C8H16N2OS/c1-7(12-4-3-11)5-8(2,10)6-9/h7,11H,3-5,10H2,1-2H3
InChIKeyLMZFOUGSDDWRLJ-UHFFFAOYSA-N
XLogP0.73
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.30
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-hydroxyethylsulfanyl)-2-methylpentanenitrile?
The IUPAC name of 2-amino-4-(2-hydroxyethylsulfanyl)-2-methylpentanenitrile (CID 64711708) is 2-amino-4-(2-hydroxyethylsulfanyl)-2-methylpentanenitrile.
What is the SMILES notation for 2-amino-4-(2-hydroxyethylsulfanyl)-2-methylpentanenitrile?
The canonical SMILES for 2-amino-4-(2-hydroxyethylsulfanyl)-2-methylpentanenitrile is CC(CC(C)(N)C#N)SCCO.
What is the InChIKey of 2-amino-4-(2-hydroxyethylsulfanyl)-2-methylpentanenitrile?
The InChIKey is LMZFOUGSDDWRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2OS/c1-7(12-4-3-11)5-8(2,10)6-9/h7,11H,3-5,10H2,1-2H3.
What are the key properties of 2-amino-4-(2-hydroxyethylsulfanyl)-2-methylpentanenitrile?
2-amino-4-(2-hydroxyethylsulfanyl)-2-methylpentanenitrile has a molecular weight of 188.30 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-hydroxyethylsulfanyl)-2-methylpentanenitrile is sourced from PubChem (CID 64711708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).