2-amino-5-(4-hydroxybutan-2-ylsulfanyl)-2-methylpentanenitrile

C10H20N2OS — CID 66136844

IUPAC2-amino-5-(4-hydroxybutan-2-ylsulfanyl)-2-methylpentanenitrile
SMILESCC(CCO)SCCCC(C)(N)C#N
InChIInChI=1S/C10H20N2OS/c1-9(4-6-13)14-7-3-5-10(2,12)8-11/h9,13H,3-7,12H2,1-2H3
InChIKeyNQYDHGBZTRKQRD-UHFFFAOYSA-N
MW216.35 g/mol
LogP1.51
Rot. Bonds7

About 2-amino-5-(4-hydroxybutan-2-ylsulfanyl)-2-methylpentanenitrile

2-amino-5-(4-hydroxybutan-2-ylsulfanyl)-2-methylpentanenitrile (PubChem CID 66136844) has the molecular formula C10H20N2OS and a molecular weight of 216.35 g/mol. Its IUPAC name is 2-amino-5-(4-hydroxybutan-2-ylsulfanyl)-2-methylpentanenitrile.

Molecular Properties

Compound Name2-amino-5-(4-hydroxybutan-2-ylsulfanyl)-2-methylpentanenitrile
PubChem CID66136844
Molecular FormulaC10H20N2OS
Molecular Weight216.35 g/mol
Exact Mass216.13
IUPAC Name2-amino-5-(4-hydroxybutan-2-ylsulfanyl)-2-methylpentanenitrile
SMILESCC(CCO)SCCCC(C)(N)C#N
InChIInChI=1S/C10H20N2OS/c1-9(4-6-13)14-7-3-5-10(2,12)8-11/h9,13H,3-7,12H2,1-2H3
InChIKeyNQYDHGBZTRKQRD-UHFFFAOYSA-N
XLogP1.51
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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-5-(4-hydroxybutan-2-ylsulfanyl)-2-methylpentanenitrile?
The IUPAC name of 2-amino-5-(4-hydroxybutan-2-ylsulfanyl)-2-methylpentanenitrile (CID 66136844) is 2-amino-5-(4-hydroxybutan-2-ylsulfanyl)-2-methylpentanenitrile.
What is the SMILES notation for 2-amino-5-(4-hydroxybutan-2-ylsulfanyl)-2-methylpentanenitrile?
The canonical SMILES for 2-amino-5-(4-hydroxybutan-2-ylsulfanyl)-2-methylpentanenitrile is CC(CCO)SCCCC(C)(N)C#N.
What is the InChIKey of 2-amino-5-(4-hydroxybutan-2-ylsulfanyl)-2-methylpentanenitrile?
The InChIKey is NQYDHGBZTRKQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2OS/c1-9(4-6-13)14-7-3-5-10(2,12)8-11/h9,13H,3-7,12H2,1-2H3.
What are the key properties of 2-amino-5-(4-hydroxybutan-2-ylsulfanyl)-2-methylpentanenitrile?
2-amino-5-(4-hydroxybutan-2-ylsulfanyl)-2-methylpentanenitrile has a molecular weight of 216.35 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-hydroxybutan-2-ylsulfanyl)-2-methylpentanenitrile is sourced from PubChem (CID 66136844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).