2-(oxiran-2-yl)butyl methanesulfonate

C7H14O4S — CID 141179782

IUPAC2-(oxiran-2-yl)butyl methanesulfonate
SMILESCCC(COS(C)(=O)=O)C1CO1
InChIInChI=1S/C7H14O4S/c1-3-6(7-5-10-7)4-11-12(2,8)9/h6-7H,3-5H2,1-2H3
InChIKeyJZLIQSCJSYXJQO-UHFFFAOYSA-N
MW194.25 g/mol
LogP0.39
Rot. Bonds5

About 2-(oxiran-2-yl)butyl methanesulfonate

2-(oxiran-2-yl)butyl methanesulfonate (PubChem CID 141179782) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is 2-(oxiran-2-yl)butyl methanesulfonate.

Molecular Properties

Compound Name2-(oxiran-2-yl)butyl methanesulfonate
PubChem CID141179782
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Name2-(oxiran-2-yl)butyl methanesulfonate
SMILESCCC(COS(C)(=O)=O)C1CO1
InChIInChI=1S/C7H14O4S/c1-3-6(7-5-10-7)4-11-12(2,8)9/h6-7H,3-5H2,1-2H3
InChIKeyJZLIQSCJSYXJQO-UHFFFAOYSA-N
XLogP0.39
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(oxiran-2-yl)butyl methanesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

[(2R)-3-methoxy-2-[(2R)-oxiran-2-yl]propyl] methanesulfonate
CID 87381488
[(2S)-3-methoxy-2-[(2R)-oxiran-2-yl]propyl] methanesulfonate
CID 87381489
[3-methoxy-2-[(2R)-oxiran-2-yl]propyl] methanesulfonate
CID 87381490
[(3R)-3-(oxiran-2-yl)pentyl] methanesulfonate
CID 141259770
[(3S)-3-(oxiran-2-yl)pentyl] methanesulfonate
CID 141259771
3-(Oxiran-2-yl)pentyl methanesulfonate
CID 174634974
1-(Oxolan-3-yl)ethyl methanesulfonate
CID 102621036

Frequently Asked Questions

What is the IUPAC name of 2-(oxiran-2-yl)butyl methanesulfonate?
The IUPAC name of 2-(oxiran-2-yl)butyl methanesulfonate (CID 141179782) is 2-(oxiran-2-yl)butyl methanesulfonate.
What is the SMILES notation for 2-(oxiran-2-yl)butyl methanesulfonate?
The canonical SMILES for 2-(oxiran-2-yl)butyl methanesulfonate is CCC(COS(C)(=O)=O)C1CO1.
What is the InChIKey of 2-(oxiran-2-yl)butyl methanesulfonate?
The InChIKey is JZLIQSCJSYXJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S/c1-3-6(7-5-10-7)4-11-12(2,8)9/h6-7H,3-5H2,1-2H3.
What are the key properties of 2-(oxiran-2-yl)butyl methanesulfonate?
2-(oxiran-2-yl)butyl methanesulfonate has a molecular weight of 194.25 g/mol, XLogP of 0.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxiran-2-yl)butyl methanesulfonate is sourced from PubChem (CID 141179782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).