2-(5-ethyl-2-pyridinyl)ethyl methanesulfonate

C10H15NO3S — CID 11770247

IUPAC2-(5-ethyl-2-pyridinyl)ethyl methanesulfonate
SMILESCCc1ccc(CCOS(C)(=O)=O)nc1
InChIInChI=1S/C10H15NO3S/c1-3-9-4-5-10(11-8-9)6-7-14-15(2,12)13/h4-5,8H,3,6-7H2,1-2H3
InChIKeyQBBOABZXKOJOEC-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.16
Rot. Bonds5

About 2-(5-ethyl-2-pyridinyl)ethyl methanesulfonate

2-(5-ethyl-2-pyridinyl)ethyl methanesulfonate (PubChem CID 11770247) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is 2-(5-ethyl-2-pyridinyl)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(5-ethyl-2-pyridinyl)ethyl methanesulfonate
PubChem CID11770247
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name2-(5-ethyl-2-pyridinyl)ethyl methanesulfonate
SMILESCCc1ccc(CCOS(C)(=O)=O)nc1
InChIInChI=1S/C10H15NO3S/c1-3-9-4-5-10(11-8-9)6-7-14-15(2,12)13/h4-5,8H,3,6-7H2,1-2H3
InChIKeyQBBOABZXKOJOEC-UHFFFAOYSA-N
XLogP1.16
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.16
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 2-(5-ethyl-2-pyridinyl)ethyl methanesulfonate?
The IUPAC name of 2-(5-ethyl-2-pyridinyl)ethyl methanesulfonate (CID 11770247) is 2-(5-ethyl-2-pyridinyl)ethyl methanesulfonate.
What is the SMILES notation for 2-(5-ethyl-2-pyridinyl)ethyl methanesulfonate?
The canonical SMILES for 2-(5-ethyl-2-pyridinyl)ethyl methanesulfonate is CCc1ccc(CCOS(C)(=O)=O)nc1.
What is the InChIKey of 2-(5-ethyl-2-pyridinyl)ethyl methanesulfonate?
The InChIKey is QBBOABZXKOJOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-3-9-4-5-10(11-8-9)6-7-14-15(2,12)13/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 2-(5-ethyl-2-pyridinyl)ethyl methanesulfonate?
2-(5-ethyl-2-pyridinyl)ethyl methanesulfonate has a molecular weight of 229.30 g/mol, XLogP of 1.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-2-pyridinyl)ethyl methanesulfonate is sourced from PubChem (CID 11770247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).