[1,1,2,2-tetradeuterio-2-(1-methylcyclopropyl)ethyl] methanesulfonate;2,2,3,3-tetradeuterio-3-(1-methylcyclopropyl)propanenitrile

C14H25NO3S — CID 159414496

IUPAC[1,1,2,2-tetradeuterio-2-(1-methylcyclopropyl)ethyl] methanesulfonate;2,2,3,3-tetradeuterio-3-(1-methylcyclopropyl)propanenitrile
SMILES[2H]C([2H])(C#N)C([2H])([2H])C1(C)CC1.[2H]C([2H])(OS(C)(=O)=O)C([2H])([2H])C1(C)CC1
InChIInChI=1S/C7H11N.C7H14O3S/c1-7(4-5-7)3-2-6-8;1-7(3-4-7)5-6-10-11(2,8)9/h2-5H2,1H3;3-6H2,1-2H3/i2D2,3D2;5D2,6D2
InChIKeyLOZKJQVWAZGDNU-IUHSDBKPSA-N
MW295.47 g/mol
LogP3.24
Rot. Bonds6

About [1,1,2,2-tetradeuterio-2-(1-methylcyclopropyl)ethyl] methanesulfonate;2,2,3,3-tetradeuterio-3-(1-methylcyclopropyl)propanenitrile

[1,1,2,2-tetradeuterio-2-(1-methylcyclopropyl)ethyl] methanesulfonate;2,2,3,3-tetradeuterio-3-(1-methylcyclopropyl)propanenitrile (PubChem CID 159414496) has the molecular formula C14H25NO3S and a molecular weight of 295.47 g/mol. Its IUPAC name is [1,1,2,2-tetradeuterio-2-(1-methylcyclopropyl)ethyl] methanesulfonate;2,2,3,3-tetradeuterio-3-(1-methylcyclopropyl)propanenitrile.

Molecular Properties

Compound Name[1,1,2,2-tetradeuterio-2-(1-methylcyclopropyl)ethyl] methanesulfonate;2,2,3,3-tetradeuterio-3-(1-methylcyclopropyl)propanenitrile
PubChem CID159414496
Molecular FormulaC14H25NO3S
Molecular Weight295.47 g/mol
Exact Mass295.21
IUPAC Name[1,1,2,2-tetradeuterio-2-(1-methylcyclopropyl)ethyl] methanesulfonate;2,2,3,3-tetradeuterio-3-(1-methylcyclopropyl)propanenitrile
SMILES[2H]C([2H])(C#N)C([2H])([2H])C1(C)CC1.[2H]C([2H])(OS(C)(=O)=O)C([2H])([2H])C1(C)CC1
InChIInChI=1S/C7H11N.C7H14O3S/c1-7(4-5-7)3-2-6-8;1-7(3-4-7)5-6-10-11(2,8)9/h2-5H2,1H3;3-6H2,1-2H3/i2D2,3D2;5D2,6D2
InChIKeyLOZKJQVWAZGDNU-IUHSDBKPSA-N
XLogP3.24
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,1,2,2-tetradeuterio-2-(1-methylcyclopropyl)ethyl] methanesulfonate;2,2,3,3-tetradeuterio-3-(1-methylcyclopropyl)propanenitrile?
The IUPAC name of [1,1,2,2-tetradeuterio-2-(1-methylcyclopropyl)ethyl] methanesulfonate;2,2,3,3-tetradeuterio-3-(1-methylcyclopropyl)propanenitrile (CID 159414496) is [1,1,2,2-tetradeuterio-2-(1-methylcyclopropyl)ethyl] methanesulfonate;2,2,3,3-tetradeuterio-3-(1-methylcyclopropyl)propanenitrile.
What is the SMILES notation for [1,1,2,2-tetradeuterio-2-(1-methylcyclopropyl)ethyl] methanesulfonate;2,2,3,3-tetradeuterio-3-(1-methylcyclopropyl)propanenitrile?
The canonical SMILES for [1,1,2,2-tetradeuterio-2-(1-methylcyclopropyl)ethyl] methanesulfonate;2,2,3,3-tetradeuterio-3-(1-methylcyclopropyl)propanenitrile is [2H]C([2H])(C#N)C([2H])([2H])C1(C)CC1.[2H]C([2H])(OS(C)(=O)=O)C([2H])([2H])C1(C)CC1.
What is the InChIKey of [1,1,2,2-tetradeuterio-2-(1-methylcyclopropyl)ethyl] methanesulfonate;2,2,3,3-tetradeuterio-3-(1-methylcyclopropyl)propanenitrile?
The InChIKey is LOZKJQVWAZGDNU-IUHSDBKPSA-N. The full InChI is InChI=1S/C7H11N.C7H14O3S/c1-7(4-5-7)3-2-6-8;1-7(3-4-7)5-6-10-11(2,8)9/h2-5H2,1H3;3-6H2,1-2H3/i2D2,3D2;5D2,6D2.
What are the key properties of [1,1,2,2-tetradeuterio-2-(1-methylcyclopropyl)ethyl] methanesulfonate;2,2,3,3-tetradeuterio-3-(1-methylcyclopropyl)propanenitrile?
[1,1,2,2-tetradeuterio-2-(1-methylcyclopropyl)ethyl] methanesulfonate;2,2,3,3-tetradeuterio-3-(1-methylcyclopropyl)propanenitrile has a molecular weight of 295.47 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,2,2-tetradeuterio-2-(1-methylcyclopropyl)ethyl] methanesulfonate;2,2,3,3-tetradeuterio-3-(1-methylcyclopropyl)propanenitrile is sourced from PubChem (CID 159414496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).