2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanenitrile

C11H22N2OS — CID 63857951

IUPAC2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanenitrile
SMILESCOCCCSCCCCC(C)(N)C#N
InChIInChI=1S/C11H22N2OS/c1-11(13,10-12)6-3-4-8-15-9-5-7-14-2/h3-9,13H2,1-2H3
InChIKeyXKFSLQKAYFVCMK-UHFFFAOYSA-N
MW230.38 g/mol
LogP2.17
Rot. Bonds9

About 2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanenitrile

2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanenitrile (PubChem CID 63857951) has the molecular formula C11H22N2OS and a molecular weight of 230.38 g/mol. Its IUPAC name is 2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanenitrile.

Molecular Properties

Compound Name2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanenitrile
PubChem CID63857951
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC Name2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanenitrile
SMILESCOCCCSCCCCC(C)(N)C#N
InChIInChI=1S/C11H22N2OS/c1-11(13,10-12)6-3-4-8-15-9-5-7-14-2/h3-9,13H2,1-2H3
InChIKeyXKFSLQKAYFVCMK-UHFFFAOYSA-N
XLogP2.17
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 52.17
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-6-(3-methoxypropylsulfanyl)-2-methylhexanenitrile?
The IUPAC name of 2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanenitrile (CID 63857951) is 2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanenitrile.
What is the SMILES notation for 2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanenitrile?
The canonical SMILES for 2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanenitrile is COCCCSCCCCC(C)(N)C#N.
What is the InChIKey of 2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanenitrile?
The InChIKey is XKFSLQKAYFVCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS/c1-11(13,10-12)6-3-4-8-15-9-5-7-14-2/h3-9,13H2,1-2H3.
What are the key properties of 2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanenitrile?
2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanenitrile has a molecular weight of 230.38 g/mol, XLogP of 2.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanenitrile is sourced from PubChem (CID 63857951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).