(1-cyano-2-iodocyclopropyl)methyl methanesulfonate

C6H8INO3S — CID 87552025

IUPAC(1-cyano-2-iodocyclopropyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCC1(C#N)CC1I
InChIInChI=1S/C6H8INO3S/c1-12(9,10)11-4-6(3-8)2-5(6)7/h5H,2,4H2,1H3
InChIKeySMOSVHKCAPRBMK-UHFFFAOYSA-N
MW301.11 g/mol
LogP0.68
Rot. Bonds3

About (1-cyano-2-iodocyclopropyl)methyl methanesulfonate

(1-cyano-2-iodocyclopropyl)methyl methanesulfonate (PubChem CID 87552025) has the molecular formula C6H8INO3S and a molecular weight of 301.11 g/mol. Its IUPAC name is (1-cyano-2-iodocyclopropyl)methyl methanesulfonate.

Molecular Properties

Compound Name(1-cyano-2-iodocyclopropyl)methyl methanesulfonate
PubChem CID87552025
Molecular FormulaC6H8INO3S
Molecular Weight301.11 g/mol
Exact Mass300.93
IUPAC Name(1-cyano-2-iodocyclopropyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCC1(C#N)CC1I
InChIInChI=1S/C6H8INO3S/c1-12(9,10)11-4-6(3-8)2-5(6)7/h5H,2,4H2,1H3
InChIKeySMOSVHKCAPRBMK-UHFFFAOYSA-N
XLogP0.68
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.11
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-cyano-2-iodocyclopropyl)methyl methanesulfonate?
The IUPAC name of (1-cyano-2-iodocyclopropyl)methyl methanesulfonate (CID 87552025) is (1-cyano-2-iodocyclopropyl)methyl methanesulfonate.
What is the SMILES notation for (1-cyano-2-iodocyclopropyl)methyl methanesulfonate?
The canonical SMILES for (1-cyano-2-iodocyclopropyl)methyl methanesulfonate is CS(=O)(=O)OCC1(C#N)CC1I.
What is the InChIKey of (1-cyano-2-iodocyclopropyl)methyl methanesulfonate?
The InChIKey is SMOSVHKCAPRBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8INO3S/c1-12(9,10)11-4-6(3-8)2-5(6)7/h5H,2,4H2,1H3.
What are the key properties of (1-cyano-2-iodocyclopropyl)methyl methanesulfonate?
(1-cyano-2-iodocyclopropyl)methyl methanesulfonate has a molecular weight of 301.11 g/mol, XLogP of 0.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyano-2-iodocyclopropyl)methyl methanesulfonate is sourced from PubChem (CID 87552025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).