2,2-dideuterio-2-(1-methylcyclopropyl)acetonitrile;[dideuterio-(1-methylcyclopropyl)methyl] methanesulfonate

C12H21NO3S — CID 161196791

IUPAC2,2-dideuterio-2-(1-methylcyclopropyl)acetonitrile;[dideuterio-(1-methylcyclopropyl)methyl] methanesulfonate
SMILES[2H]C([2H])(C#N)C1(C)CC1.[2H]C([2H])(OS(C)(=O)=O)C1(C)CC1
InChIInChI=1S/C6H9N.C6H12O3S/c1-6(2-3-6)4-5-7;1-6(3-4-6)5-9-10(2,7)8/h2-4H2,1H3;3-5H2,1-2H3/i4D2;5D2
InChIKeyUULJVPFFYQJWFB-CIKNAEICSA-N
MW263.40 g/mol
LogP2.46
Rot. Bonds4

About 2,2-dideuterio-2-(1-methylcyclopropyl)acetonitrile;[dideuterio-(1-methylcyclopropyl)methyl] methanesulfonate

2,2-dideuterio-2-(1-methylcyclopropyl)acetonitrile;[dideuterio-(1-methylcyclopropyl)methyl] methanesulfonate (PubChem CID 161196791) has the molecular formula C12H21NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is 2,2-dideuterio-2-(1-methylcyclopropyl)acetonitrile;[dideuterio-(1-methylcyclopropyl)methyl] methanesulfonate.

Molecular Properties

Compound Name2,2-dideuterio-2-(1-methylcyclopropyl)acetonitrile;[dideuterio-(1-methylcyclopropyl)methyl] methanesulfonate
PubChem CID161196791
Molecular FormulaC12H21NO3S
Molecular Weight263.40 g/mol
Exact Mass263.15
IUPAC Name2,2-dideuterio-2-(1-methylcyclopropyl)acetonitrile;[dideuterio-(1-methylcyclopropyl)methyl] methanesulfonate
SMILES[2H]C([2H])(C#N)C1(C)CC1.[2H]C([2H])(OS(C)(=O)=O)C1(C)CC1
InChIInChI=1S/C6H9N.C6H12O3S/c1-6(2-3-6)4-5-7;1-6(3-4-6)5-9-10(2,7)8/h2-4H2,1H3;3-5H2,1-2H3/i4D2;5D2
InChIKeyUULJVPFFYQJWFB-CIKNAEICSA-N
XLogP2.46
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 52.46
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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Related Compounds

[1-(cyanomethyl)cyclopropyl]methyl methanesulfonate;methanesulfonic acid
CID 86614924
[1,1,2,2-tetradeuterio-2-[1-(trifluoromethyl)cyclopropyl]ethyl] methanesulfonate
CID 139389390
(4,4-difluoro-1-methylcyclohexyl)methyl methanesulfonate
CID 171548869
(1-cyano-2-iodocyclopropyl)methyl methanesulfonate
CID 87552025
1,1-dideuterioethyl methanesulfonate
CID 169008398
(3-cyano-2,2-dimethylpropyl) methanesulfonate
CID 135391219
[2-(methylsulfonyloxymethyl)cyclopentyl]methyl methanesulfonate
CID 57493581
(1,1-dideuterio-3,3-dimethylbutyl) methanesulfonate
CID 10655037
[(2S)-2-(methylsulfonyloxymethyl)cyclohexyl]methyl methanesulfonate
CID 58665661
[(2S)-3-cyano-2-hydroxypropyl] methanesulfonate
CID 15037028
[(2R)-2-methyloxiran-2-yl]methyl methanesulfonate
CID 59711067
[(2S)-2-methyloxiran-2-yl]methyl methanesulfonate
CID 59711072

Frequently Asked Questions

What is the IUPAC name of 2,2-dideuterio-2-(1-methylcyclopropyl)acetonitrile;[dideuterio-(1-methylcyclopropyl)methyl] methanesulfonate?
The IUPAC name of 2,2-dideuterio-2-(1-methylcyclopropyl)acetonitrile;[dideuterio-(1-methylcyclopropyl)methyl] methanesulfonate (CID 161196791) is 2,2-dideuterio-2-(1-methylcyclopropyl)acetonitrile;[dideuterio-(1-methylcyclopropyl)methyl] methanesulfonate.
What is the SMILES notation for 2,2-dideuterio-2-(1-methylcyclopropyl)acetonitrile;[dideuterio-(1-methylcyclopropyl)methyl] methanesulfonate?
The canonical SMILES for 2,2-dideuterio-2-(1-methylcyclopropyl)acetonitrile;[dideuterio-(1-methylcyclopropyl)methyl] methanesulfonate is [2H]C([2H])(C#N)C1(C)CC1.[2H]C([2H])(OS(C)(=O)=O)C1(C)CC1.
What is the InChIKey of 2,2-dideuterio-2-(1-methylcyclopropyl)acetonitrile;[dideuterio-(1-methylcyclopropyl)methyl] methanesulfonate?
The InChIKey is UULJVPFFYQJWFB-CIKNAEICSA-N. The full InChI is InChI=1S/C6H9N.C6H12O3S/c1-6(2-3-6)4-5-7;1-6(3-4-6)5-9-10(2,7)8/h2-4H2,1H3;3-5H2,1-2H3/i4D2;5D2.
What are the key properties of 2,2-dideuterio-2-(1-methylcyclopropyl)acetonitrile;[dideuterio-(1-methylcyclopropyl)methyl] methanesulfonate?
2,2-dideuterio-2-(1-methylcyclopropyl)acetonitrile;[dideuterio-(1-methylcyclopropyl)methyl] methanesulfonate has a molecular weight of 263.40 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dideuterio-2-(1-methylcyclopropyl)acetonitrile;[dideuterio-(1-methylcyclopropyl)methyl] methanesulfonate is sourced from PubChem (CID 161196791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).