[1-(cyanomethyl)cyclopropyl]methyl methanesulfonate

C7H11NO3S — CID 18353775

IUPAC[1-(cyanomethyl)cyclopropyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1(CC#N)CC1
InChIInChI=1S/C7H11NO3S/c1-12(9,10)11-6-7(2-3-7)4-5-8/h2-4,6H2,1H3
InChIKeyLERZZSUXLRUMNM-UHFFFAOYSA-N
MW189.24 g/mol
LogP0.66
Rot. Bonds4

About [1-(cyanomethyl)cyclopropyl]methyl methanesulfonate

[1-(cyanomethyl)cyclopropyl]methyl methanesulfonate (PubChem CID 18353775) has the molecular formula C7H11NO3S and a molecular weight of 189.24 g/mol. Its IUPAC name is [1-(cyanomethyl)cyclopropyl]methyl methanesulfonate.

Molecular Properties

Compound Name[1-(cyanomethyl)cyclopropyl]methyl methanesulfonate
PubChem CID18353775
Molecular FormulaC7H11NO3S
Molecular Weight189.24 g/mol
Exact Mass189.05
IUPAC Name[1-(cyanomethyl)cyclopropyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1(CC#N)CC1
InChIInChI=1S/C7H11NO3S/c1-12(9,10)11-6-7(2-3-7)4-5-8/h2-4,6H2,1H3
InChIKeyLERZZSUXLRUMNM-UHFFFAOYSA-N
XLogP0.66
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 50.66
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-(cyanomethyl)cyclopropyl]methyl methanesulfonate?
The IUPAC name of [1-(cyanomethyl)cyclopropyl]methyl methanesulfonate (CID 18353775) is [1-(cyanomethyl)cyclopropyl]methyl methanesulfonate.
What is the SMILES notation for [1-(cyanomethyl)cyclopropyl]methyl methanesulfonate?
The canonical SMILES for [1-(cyanomethyl)cyclopropyl]methyl methanesulfonate is CS(=O)(=O)OCC1(CC#N)CC1.
What is the InChIKey of [1-(cyanomethyl)cyclopropyl]methyl methanesulfonate?
The InChIKey is LERZZSUXLRUMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3S/c1-12(9,10)11-6-7(2-3-7)4-5-8/h2-4,6H2,1H3.
What are the key properties of [1-(cyanomethyl)cyclopropyl]methyl methanesulfonate?
[1-(cyanomethyl)cyclopropyl]methyl methanesulfonate has a molecular weight of 189.24 g/mol, XLogP of 0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyanomethyl)cyclopropyl]methyl methanesulfonate is sourced from PubChem (CID 18353775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).