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

C10H20N2OS — CID 66128530

IUPAC2-amino-6-(3-hydroxypropylsulfanyl)-2-methylhexanenitrile
SMILESCC(N)(C#N)CCCCSCCCO
InChIInChI=1S/C10H20N2OS/c1-10(12,9-11)5-2-3-7-14-8-4-6-13/h13H,2-8,12H2,1H3
InChIKeyZIHYIGIQKFICHI-UHFFFAOYSA-N
MW216.35 g/mol
LogP1.51
Rot. Bonds8

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

2-amino-6-(3-hydroxypropylsulfanyl)-2-methylhexanenitrile (PubChem CID 66128530) has the molecular formula C10H20N2OS and a molecular weight of 216.35 g/mol. Its IUPAC name is 2-amino-6-(3-hydroxypropylsulfanyl)-2-methylhexanenitrile.

Molecular Properties

Compound Name2-amino-6-(3-hydroxypropylsulfanyl)-2-methylhexanenitrile
PubChem CID66128530
Molecular FormulaC10H20N2OS
Molecular Weight216.35 g/mol
Exact Mass216.13
IUPAC Name2-amino-6-(3-hydroxypropylsulfanyl)-2-methylhexanenitrile
SMILESCC(N)(C#N)CCCCSCCCO
InChIInChI=1S/C10H20N2OS/c1-10(12,9-11)5-2-3-7-14-8-4-6-13/h13H,2-8,12H2,1H3
InChIKeyZIHYIGIQKFICHI-UHFFFAOYSA-N
XLogP1.51
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 51.51
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-6-(3-hydroxypropylsulfanyl)-2-methylhexanenitrile?
The IUPAC name of 2-amino-6-(3-hydroxypropylsulfanyl)-2-methylhexanenitrile (CID 66128530) is 2-amino-6-(3-hydroxypropylsulfanyl)-2-methylhexanenitrile.
What is the SMILES notation for 2-amino-6-(3-hydroxypropylsulfanyl)-2-methylhexanenitrile?
The canonical SMILES for 2-amino-6-(3-hydroxypropylsulfanyl)-2-methylhexanenitrile is CC(N)(C#N)CCCCSCCCO.
What is the InChIKey of 2-amino-6-(3-hydroxypropylsulfanyl)-2-methylhexanenitrile?
The InChIKey is ZIHYIGIQKFICHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2OS/c1-10(12,9-11)5-2-3-7-14-8-4-6-13/h13H,2-8,12H2,1H3.
What are the key properties of 2-amino-6-(3-hydroxypropylsulfanyl)-2-methylhexanenitrile?
2-amino-6-(3-hydroxypropylsulfanyl)-2-methylhexanenitrile has a molecular weight of 216.35 g/mol, XLogP of 1.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(3-hydroxypropylsulfanyl)-2-methylhexanenitrile is sourced from PubChem (CID 66128530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).