3-methylbutyl methanesulfonate

C6H14O3S — CID 21336698

IUPAC3-methylbutyl methanesulfonate
SMILESCC(C)CCOS(C)(=O)=O
InChIInChI=1S/C6H14O3S/c1-6(2)4-5-9-10(3,7)8/h6H,4-5H2,1-3H3
InChIKeyCPKOUXPEJOKKNM-UHFFFAOYSA-N
MW166.24 g/mol
LogP1.01
Rot. Bonds4

About 3-methylbutyl methanesulfonate

3-methylbutyl methanesulfonate (PubChem CID 21336698) has the molecular formula C6H14O3S and a molecular weight of 166.24 g/mol. Its IUPAC name is 3-methylbutyl methanesulfonate.

Molecular Properties

Compound Name3-methylbutyl methanesulfonate
PubChem CID21336698
Molecular FormulaC6H14O3S
Molecular Weight166.24 g/mol
Exact Mass166.07
IUPAC Name3-methylbutyl methanesulfonate
SMILESCC(C)CCOS(C)(=O)=O
InChIInChI=1S/C6H14O3S/c1-6(2)4-5-9-10(3,7)8/h6H,4-5H2,1-3H3
InChIKeyCPKOUXPEJOKKNM-UHFFFAOYSA-N
XLogP1.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.24
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methylbutyl 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 3-methylbutyl methanesulfonate?
The IUPAC name of 3-methylbutyl methanesulfonate (CID 21336698) is 3-methylbutyl methanesulfonate.
What is the SMILES notation for 3-methylbutyl methanesulfonate?
The canonical SMILES for 3-methylbutyl methanesulfonate is CC(C)CCOS(C)(=O)=O.
What is the InChIKey of 3-methylbutyl methanesulfonate?
The InChIKey is CPKOUXPEJOKKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3S/c1-6(2)4-5-9-10(3,7)8/h6H,4-5H2,1-3H3.
What are the key properties of 3-methylbutyl methanesulfonate?
3-methylbutyl methanesulfonate has a molecular weight of 166.24 g/mol, XLogP of 1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl methanesulfonate is sourced from PubChem (CID 21336698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).