2-(2,5-dimethyl-1,3-oxazol-4-yl)ethyl methanesulfonate

C8H13NO4S — CID 22978934

IUPAC2-(2,5-dimethyl-1,3-oxazol-4-yl)ethyl methanesulfonate
SMILESCc1nc(CCOS(C)(=O)=O)c(C)o1
InChIInChI=1S/C8H13NO4S/c1-6-8(9-7(2)13-6)4-5-12-14(3,10)11/h4-5H2,1-3H3
InChIKeyLFRFGLLUBWFBHE-UHFFFAOYSA-N
MW219.26 g/mol
LogP0.81
Rot. Bonds4

About 2-(2,5-dimethyl-1,3-oxazol-4-yl)ethyl methanesulfonate

2-(2,5-dimethyl-1,3-oxazol-4-yl)ethyl methanesulfonate (PubChem CID 22978934) has the molecular formula C8H13NO4S and a molecular weight of 219.26 g/mol. Its IUPAC name is 2-(2,5-dimethyl-1,3-oxazol-4-yl)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(2,5-dimethyl-1,3-oxazol-4-yl)ethyl methanesulfonate
PubChem CID22978934
Molecular FormulaC8H13NO4S
Molecular Weight219.26 g/mol
Exact Mass219.06
IUPAC Name2-(2,5-dimethyl-1,3-oxazol-4-yl)ethyl methanesulfonate
SMILESCc1nc(CCOS(C)(=O)=O)c(C)o1
InChIInChI=1S/C8H13NO4S/c1-6-8(9-7(2)13-6)4-5-12-14(3,10)11/h4-5H2,1-3H3
InChIKeyLFRFGLLUBWFBHE-UHFFFAOYSA-N
XLogP0.81
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2,5-dimethyl-1,3-oxazol-4-yl)ethyl methanesulfonate?
The IUPAC name of 2-(2,5-dimethyl-1,3-oxazol-4-yl)ethyl methanesulfonate (CID 22978934) is 2-(2,5-dimethyl-1,3-oxazol-4-yl)ethyl methanesulfonate.
What is the SMILES notation for 2-(2,5-dimethyl-1,3-oxazol-4-yl)ethyl methanesulfonate?
The canonical SMILES for 2-(2,5-dimethyl-1,3-oxazol-4-yl)ethyl methanesulfonate is Cc1nc(CCOS(C)(=O)=O)c(C)o1.
What is the InChIKey of 2-(2,5-dimethyl-1,3-oxazol-4-yl)ethyl methanesulfonate?
The InChIKey is LFRFGLLUBWFBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4S/c1-6-8(9-7(2)13-6)4-5-12-14(3,10)11/h4-5H2,1-3H3.
What are the key properties of 2-(2,5-dimethyl-1,3-oxazol-4-yl)ethyl methanesulfonate?
2-(2,5-dimethyl-1,3-oxazol-4-yl)ethyl methanesulfonate has a molecular weight of 219.26 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethyl-1,3-oxazol-4-yl)ethyl methanesulfonate is sourced from PubChem (CID 22978934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).