2-cyclopropylethyl methanesulfonate

C6H12O3S — CID 14557809

IUPAC2-cyclopropylethyl methanesulfonate
SMILESCS(=O)(=O)OCCC1CC1
InChIInChI=1S/C6H12O3S/c1-10(7,8)9-5-4-6-2-3-6/h6H,2-5H2,1H3
InChIKeyQGIVNHURAZETRF-UHFFFAOYSA-N
MW164.23 g/mol
LogP0.76
Rot. Bonds4

About 2-cyclopropylethyl methanesulfonate

2-cyclopropylethyl methanesulfonate (PubChem CID 14557809) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is 2-cyclopropylethyl methanesulfonate.

Molecular Properties

Compound Name2-cyclopropylethyl methanesulfonate
PubChem CID14557809
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Name2-cyclopropylethyl methanesulfonate
SMILESCS(=O)(=O)OCCC1CC1
InChIInChI=1S/C6H12O3S/c1-10(7,8)9-5-4-6-2-3-6/h6H,2-5H2,1H3
InChIKeyQGIVNHURAZETRF-UHFFFAOYSA-N
XLogP0.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-cyclopropylethyl methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropylethyl methanesulfonate?
The IUPAC name of 2-cyclopropylethyl methanesulfonate (CID 14557809) is 2-cyclopropylethyl methanesulfonate.
What is the SMILES notation for 2-cyclopropylethyl methanesulfonate?
The canonical SMILES for 2-cyclopropylethyl methanesulfonate is CS(=O)(=O)OCCC1CC1.
What is the InChIKey of 2-cyclopropylethyl methanesulfonate?
The InChIKey is QGIVNHURAZETRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-10(7,8)9-5-4-6-2-3-6/h6H,2-5H2,1H3.
What are the key properties of 2-cyclopropylethyl methanesulfonate?
2-cyclopropylethyl methanesulfonate has a molecular weight of 164.23 g/mol, XLogP of 0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropylethyl methanesulfonate is sourced from PubChem (CID 14557809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).