2-amino-4-(2-methoxyethylsulfanyl)-2-methylpentanenitrile

C9H18N2OS — CID 64711118

IUPAC2-amino-4-(2-methoxyethylsulfanyl)-2-methylpentanenitrile
SMILESCOCCSC(C)CC(C)(N)C#N
InChIInChI=1S/C9H18N2OS/c1-8(13-5-4-12-3)6-9(2,11)7-10/h8H,4-6,11H2,1-3H3
InChIKeyWCNUVWPYEFMQAR-UHFFFAOYSA-N
MW202.32 g/mol
LogP1.39
Rot. Bonds6

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

2-amino-4-(2-methoxyethylsulfanyl)-2-methylpentanenitrile (PubChem CID 64711118) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is 2-amino-4-(2-methoxyethylsulfanyl)-2-methylpentanenitrile.

Molecular Properties

Compound Name2-amino-4-(2-methoxyethylsulfanyl)-2-methylpentanenitrile
PubChem CID64711118
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC Name2-amino-4-(2-methoxyethylsulfanyl)-2-methylpentanenitrile
SMILESCOCCSC(C)CC(C)(N)C#N
InChIInChI=1S/C9H18N2OS/c1-8(13-5-4-12-3)6-9(2,11)7-10/h8H,4-6,11H2,1-3H3
InChIKeyWCNUVWPYEFMQAR-UHFFFAOYSA-N
XLogP1.39
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 51.39
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)-2-methylpentanenitrile?
The IUPAC name of 2-amino-4-(2-methoxyethylsulfanyl)-2-methylpentanenitrile (CID 64711118) is 2-amino-4-(2-methoxyethylsulfanyl)-2-methylpentanenitrile.
What is the SMILES notation for 2-amino-4-(2-methoxyethylsulfanyl)-2-methylpentanenitrile?
The canonical SMILES for 2-amino-4-(2-methoxyethylsulfanyl)-2-methylpentanenitrile is COCCSC(C)CC(C)(N)C#N.
What is the InChIKey of 2-amino-4-(2-methoxyethylsulfanyl)-2-methylpentanenitrile?
The InChIKey is WCNUVWPYEFMQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS/c1-8(13-5-4-12-3)6-9(2,11)7-10/h8H,4-6,11H2,1-3H3.
What are the key properties of 2-amino-4-(2-methoxyethylsulfanyl)-2-methylpentanenitrile?
2-amino-4-(2-methoxyethylsulfanyl)-2-methylpentanenitrile has a molecular weight of 202.32 g/mol, XLogP of 1.39, 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)-2-methylpentanenitrile is sourced from PubChem (CID 64711118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).