2-[1-(cyanomethyl)cyclopropyl]acetonitrile;[1-(methylsulfonyloxymethyl)cyclopropyl]methyl methanesulfonate

C14H22N2O6S2 — CID 161245134

IUPAC2-[1-(cyanomethyl)cyclopropyl]acetonitrile;[1-(methylsulfonyloxymethyl)cyclopropyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1(COS(C)(=O)=O)CC1.N#CCC1(CC#N)CC1
InChIInChI=1S/C7H8N2.C7H14O6S2/c8-5-3-7(1-2-7)4-6-9;1-14(8,9)12-5-7(3-4-7)6-13-15(2,10)11/h1-4H2;3-6H2,1-2H3
InChIKeyVANNDLJRMQGXRZ-UHFFFAOYSA-N
MW378.47 g/mol
LogP1.31
Rot. Bonds8

About 2-[1-(cyanomethyl)cyclopropyl]acetonitrile;[1-(methylsulfonyloxymethyl)cyclopropyl]methyl methanesulfonate

2-[1-(cyanomethyl)cyclopropyl]acetonitrile;[1-(methylsulfonyloxymethyl)cyclopropyl]methyl methanesulfonate (PubChem CID 161245134) has the molecular formula C14H22N2O6S2 and a molecular weight of 378.47 g/mol. Its IUPAC name is 2-[1-(cyanomethyl)cyclopropyl]acetonitrile;[1-(methylsulfonyloxymethyl)cyclopropyl]methyl methanesulfonate.

Molecular Properties

Compound Name2-[1-(cyanomethyl)cyclopropyl]acetonitrile;[1-(methylsulfonyloxymethyl)cyclopropyl]methyl methanesulfonate
PubChem CID161245134
Molecular FormulaC14H22N2O6S2
Molecular Weight378.47 g/mol
Exact Mass378.09
IUPAC Name2-[1-(cyanomethyl)cyclopropyl]acetonitrile;[1-(methylsulfonyloxymethyl)cyclopropyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1(COS(C)(=O)=O)CC1.N#CCC1(CC#N)CC1
InChIInChI=1S/C7H8N2.C7H14O6S2/c8-5-3-7(1-2-7)4-6-9;1-14(8,9)12-5-7(3-4-7)6-13-15(2,10)11/h1-4H2;3-6H2,1-2H3
InChIKeyVANNDLJRMQGXRZ-UHFFFAOYSA-N
XLogP1.31
TPSA134.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Mesylate 1-(methanesulfonyloxymethyl)-cyclopropaneacetonitrile
CID 86614924
[2,2-Dideuterio-2-(1-methylcyclopropyl)ethyl] methanesulfonate;3,3-dideuterio-3-(1-methylcyclopropyl)propanenitrile
CID 159414495
[1,1,2,2-Tetradeuterio-2-(1-methylcyclopropyl)ethyl] methanesulfonate;2,2,3,3-tetradeuterio-3-(1-methylcyclopropyl)propanenitrile
CID 159414496
2-(1-Methylcyclopropyl)ethyl methanesulfonate;3-(1-methylcyclopropyl)propanenitrile
CID 159414497
2,2-Dideuterio-2-(1-methylcyclopropyl)acetonitrile;[dideuterio-(1-methylcyclopropyl)methyl] methanesulfonate
CID 161196791

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyanomethyl)cyclopropyl]acetonitrile;[1-(methylsulfonyloxymethyl)cyclopropyl]methyl methanesulfonate?
The IUPAC name of 2-[1-(cyanomethyl)cyclopropyl]acetonitrile;[1-(methylsulfonyloxymethyl)cyclopropyl]methyl methanesulfonate (CID 161245134) is 2-[1-(cyanomethyl)cyclopropyl]acetonitrile;[1-(methylsulfonyloxymethyl)cyclopropyl]methyl methanesulfonate.
What is the SMILES notation for 2-[1-(cyanomethyl)cyclopropyl]acetonitrile;[1-(methylsulfonyloxymethyl)cyclopropyl]methyl methanesulfonate?
The canonical SMILES for 2-[1-(cyanomethyl)cyclopropyl]acetonitrile;[1-(methylsulfonyloxymethyl)cyclopropyl]methyl methanesulfonate is CS(=O)(=O)OCC1(COS(C)(=O)=O)CC1.N#CCC1(CC#N)CC1.
What is the InChIKey of 2-[1-(cyanomethyl)cyclopropyl]acetonitrile;[1-(methylsulfonyloxymethyl)cyclopropyl]methyl methanesulfonate?
The InChIKey is VANNDLJRMQGXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2.C7H14O6S2/c8-5-3-7(1-2-7)4-6-9;1-14(8,9)12-5-7(3-4-7)6-13-15(2,10)11/h1-4H2;3-6H2,1-2H3.
What are the key properties of 2-[1-(cyanomethyl)cyclopropyl]acetonitrile;[1-(methylsulfonyloxymethyl)cyclopropyl]methyl methanesulfonate?
2-[1-(cyanomethyl)cyclopropyl]acetonitrile;[1-(methylsulfonyloxymethyl)cyclopropyl]methyl methanesulfonate has a molecular weight of 378.47 g/mol, XLogP of 1.31, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyanomethyl)cyclopropyl]acetonitrile;[1-(methylsulfonyloxymethyl)cyclopropyl]methyl methanesulfonate is sourced from PubChem (CID 161245134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).