4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)butanenitrile

C10H20N2OS — CID 66102518

IUPAC4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)butanenitrile
SMILESCNC(C)(C#N)CCSCC(C)CO
InChIInChI=1S/C10H20N2OS/c1-9(6-13)7-14-5-4-10(2,8-11)12-3/h9,12-13H,4-7H2,1-3H3
InChIKeyJVTHSVZEPUQJJS-UHFFFAOYSA-N
MW216.35 g/mol
LogP1.24
Rot. Bonds7

About 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)butanenitrile

4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)butanenitrile (PubChem CID 66102518) has the molecular formula C10H20N2OS and a molecular weight of 216.35 g/mol. Its IUPAC name is 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)butanenitrile.

Molecular Properties

Compound Name4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)butanenitrile
PubChem CID66102518
Molecular FormulaC10H20N2OS
Molecular Weight216.35 g/mol
Exact Mass216.13
IUPAC Name4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)butanenitrile
SMILESCNC(C)(C#N)CCSCC(C)CO
InChIInChI=1S/C10H20N2OS/c1-9(6-13)7-14-5-4-10(2,8-11)12-3/h9,12-13H,4-7H2,1-3H3
InChIKeyJVTHSVZEPUQJJS-UHFFFAOYSA-N
XLogP1.24
TPSA56.05 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 ≤ 51.24
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 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)butanenitrile?
The IUPAC name of 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)butanenitrile (CID 66102518) is 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)butanenitrile.
What is the SMILES notation for 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)butanenitrile?
The canonical SMILES for 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)butanenitrile is CNC(C)(C#N)CCSCC(C)CO.
What is the InChIKey of 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)butanenitrile?
The InChIKey is JVTHSVZEPUQJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2OS/c1-9(6-13)7-14-5-4-10(2,8-11)12-3/h9,12-13H,4-7H2,1-3H3.
What are the key properties of 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)butanenitrile?
4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)butanenitrile has a molecular weight of 216.35 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)butanenitrile is sourced from PubChem (CID 66102518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).