2-amino-5-(3-methoxypropylsulfanyl)-2-methylpentanenitrile

C10H20N2OS — CID 63855414

IUPAC2-amino-5-(3-methoxypropylsulfanyl)-2-methylpentanenitrile
SMILESCOCCCSCCCC(C)(N)C#N
InChIInChI=1S/C10H20N2OS/c1-10(12,9-11)5-3-7-14-8-4-6-13-2/h3-8,12H2,1-2H3
InChIKeyJPRUTNBZKGWPES-UHFFFAOYSA-N
MW216.35 g/mol
LogP1.78
Rot. Bonds8

About 2-amino-5-(3-methoxypropylsulfanyl)-2-methylpentanenitrile

2-amino-5-(3-methoxypropylsulfanyl)-2-methylpentanenitrile (PubChem CID 63855414) has the molecular formula C10H20N2OS and a molecular weight of 216.35 g/mol. Its IUPAC name is 2-amino-5-(3-methoxypropylsulfanyl)-2-methylpentanenitrile.

Molecular Properties

Compound Name2-amino-5-(3-methoxypropylsulfanyl)-2-methylpentanenitrile
PubChem CID63855414
Molecular FormulaC10H20N2OS
Molecular Weight216.35 g/mol
Exact Mass216.13
IUPAC Name2-amino-5-(3-methoxypropylsulfanyl)-2-methylpentanenitrile
SMILESCOCCCSCCCC(C)(N)C#N
InChIInChI=1S/C10H20N2OS/c1-10(12,9-11)5-3-7-14-8-4-6-13-2/h3-8,12H2,1-2H3
InChIKeyJPRUTNBZKGWPES-UHFFFAOYSA-N
XLogP1.78
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 51.78
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-5-(3-methoxypropylsulfanyl)-2-methylpentanenitrile?
The IUPAC name of 2-amino-5-(3-methoxypropylsulfanyl)-2-methylpentanenitrile (CID 63855414) is 2-amino-5-(3-methoxypropylsulfanyl)-2-methylpentanenitrile.
What is the SMILES notation for 2-amino-5-(3-methoxypropylsulfanyl)-2-methylpentanenitrile?
The canonical SMILES for 2-amino-5-(3-methoxypropylsulfanyl)-2-methylpentanenitrile is COCCCSCCCC(C)(N)C#N.
What is the InChIKey of 2-amino-5-(3-methoxypropylsulfanyl)-2-methylpentanenitrile?
The InChIKey is JPRUTNBZKGWPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2OS/c1-10(12,9-11)5-3-7-14-8-4-6-13-2/h3-8,12H2,1-2H3.
What are the key properties of 2-amino-5-(3-methoxypropylsulfanyl)-2-methylpentanenitrile?
2-amino-5-(3-methoxypropylsulfanyl)-2-methylpentanenitrile has a molecular weight of 216.35 g/mol, XLogP of 1.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(3-methoxypropylsulfanyl)-2-methylpentanenitrile is sourced from PubChem (CID 63855414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).