2-amino-4-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile

C9H18N2OS — CID 66126605

IUPAC2-amino-4-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile
SMILESCC(CC(C)(N)C#N)SCCCO
InChIInChI=1S/C9H18N2OS/c1-8(13-5-3-4-12)6-9(2,11)7-10/h8,12H,3-6,11H2,1-2H3
InChIKeyVUIBEPYFQUZRMM-UHFFFAOYSA-N
MW202.32 g/mol
LogP1.12
Rot. Bonds6

About 2-amino-4-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile

2-amino-4-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile (PubChem CID 66126605) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is 2-amino-4-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile.

Molecular Properties

Compound Name2-amino-4-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile
PubChem CID66126605
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC Name2-amino-4-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile
SMILESCC(CC(C)(N)C#N)SCCCO
InChIInChI=1S/C9H18N2OS/c1-8(13-5-3-4-12)6-9(2,11)7-10/h8,12H,3-6,11H2,1-2H3
InChIKeyVUIBEPYFQUZRMM-UHFFFAOYSA-N
XLogP1.12
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 51.12
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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Related Compounds

2-Amino-5-(2-hydroxyethylsulfanyl)-2-methylpentanenitrile
CID 61919653
5-(2-Hydroxyethylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile
CID 61919654
2-Amino-6-(2-methoxyethylsulfanyl)-2-methylhexanenitrile
CID 61920269
2-Amino-5-(2-methoxyethylsulfanyl)-2-methylpentanenitrile
CID 61920912
2-Amino-6-(2-hydroxyethylsulfanyl)-2-methylhexanenitrile
CID 61922369
2-Amino-4-(2-hydroxyethylsulfanyl)-2-methylbutanenitrile
CID 61926689
2-Amino-5-(3-methoxypropylsulfanyl)-2-methylpentanenitrile
CID 63855414
2-Amino-6-(3-methoxypropylsulfanyl)-2-methylhexanenitrile
CID 63857951
2-Amino-2-cyclopropyl-3-(2-hydroxyethylsulfanyl)propanenitrile
CID 63906126
2-Amino-4-(2-methoxyethylsulfanyl)-2-methylpentanenitrile
CID 64711118
4-(2-Hydroxyethylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile
CID 64711515
2-Amino-4-(2-hydroxyethylsulfanyl)-2-methylpentanenitrile
CID 64711708

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile?
The IUPAC name of 2-amino-4-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile (CID 66126605) is 2-amino-4-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile.
What is the SMILES notation for 2-amino-4-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile?
The canonical SMILES for 2-amino-4-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile is CC(CC(C)(N)C#N)SCCCO.
What is the InChIKey of 2-amino-4-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile?
The InChIKey is VUIBEPYFQUZRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS/c1-8(13-5-3-4-12)6-9(2,11)7-10/h8,12H,3-6,11H2,1-2H3.
What are the key properties of 2-amino-4-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile?
2-amino-4-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile has a molecular weight of 202.32 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile is sourced from PubChem (CID 66126605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).