2-[5-methyl-2-[(E)-pent-2-en-2-yl]-1,3-oxazol-4-yl]ethyl methanesulfonate

C12H19NO4S — CID 87676557

IUPAC2-[5-methyl-2-[(E)-pent-2-en-2-yl]-1,3-oxazol-4-yl]ethyl methanesulfonate
SMILESCC/C=C(\C)c1nc(CCOS(C)(=O)=O)c(C)o1
InChIInChI=1S/C12H19NO4S/c1-5-6-9(2)12-13-11(10(3)17-12)7-8-16-18(4,14)15/h6H,5,7-8H2,1-4H3/b9-6+
InChIKeyXFOHPGHKIDAKCC-RMKNXTFCSA-N
MW273.35 g/mol
LogP2.32
Rot. Bonds6

About 2-[5-methyl-2-[(E)-pent-2-en-2-yl]-1,3-oxazol-4-yl]ethyl methanesulfonate

2-[5-methyl-2-[(E)-pent-2-en-2-yl]-1,3-oxazol-4-yl]ethyl methanesulfonate (PubChem CID 87676557) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is 2-[5-methyl-2-[(E)-pent-2-en-2-yl]-1,3-oxazol-4-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[5-methyl-2-[(E)-pent-2-en-2-yl]-1,3-oxazol-4-yl]ethyl methanesulfonate
PubChem CID87676557
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name2-[5-methyl-2-[(E)-pent-2-en-2-yl]-1,3-oxazol-4-yl]ethyl methanesulfonate
SMILESCC/C=C(\C)c1nc(CCOS(C)(=O)=O)c(C)o1
InChIInChI=1S/C12H19NO4S/c1-5-6-9(2)12-13-11(10(3)17-12)7-8-16-18(4,14)15/h6H,5,7-8H2,1-4H3/b9-6+
InChIKeyXFOHPGHKIDAKCC-RMKNXTFCSA-N
XLogP2.32
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 52.32
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-[5-methyl-2-[(E)-pent-2-en-2-yl]-1,3-oxazol-4-yl]ethyl methanesulfonate?
The IUPAC name of 2-[5-methyl-2-[(E)-pent-2-en-2-yl]-1,3-oxazol-4-yl]ethyl methanesulfonate (CID 87676557) is 2-[5-methyl-2-[(E)-pent-2-en-2-yl]-1,3-oxazol-4-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[5-methyl-2-[(E)-pent-2-en-2-yl]-1,3-oxazol-4-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[5-methyl-2-[(E)-pent-2-en-2-yl]-1,3-oxazol-4-yl]ethyl methanesulfonate is CC/C=C(\C)c1nc(CCOS(C)(=O)=O)c(C)o1.
What is the InChIKey of 2-[5-methyl-2-[(E)-pent-2-en-2-yl]-1,3-oxazol-4-yl]ethyl methanesulfonate?
The InChIKey is XFOHPGHKIDAKCC-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-5-6-9(2)12-13-11(10(3)17-12)7-8-16-18(4,14)15/h6H,5,7-8H2,1-4H3/b9-6+.
What are the key properties of 2-[5-methyl-2-[(E)-pent-2-en-2-yl]-1,3-oxazol-4-yl]ethyl methanesulfonate?
2-[5-methyl-2-[(E)-pent-2-en-2-yl]-1,3-oxazol-4-yl]ethyl methanesulfonate has a molecular weight of 273.35 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-2-[(E)-pent-2-en-2-yl]-1,3-oxazol-4-yl]ethyl methanesulfonate is sourced from PubChem (CID 87676557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).