1-(2,3,3-trimethyloxiran-2-yl)ethyl methanesulfonate

C8H16O4S — CID 135037964

IUPAC1-(2,3,3-trimethyloxiran-2-yl)ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)C1(C)OC1(C)C
InChIInChI=1S/C8H16O4S/c1-6(11-13(5,9)10)8(4)7(2,3)12-8/h6H,1-5H3
InChIKeyFANMGBYYELPDIH-UHFFFAOYSA-N
MW208.28 g/mol
LogP0.92
Rot. Bonds3

About 1-(2,3,3-trimethyloxiran-2-yl)ethyl methanesulfonate

1-(2,3,3-trimethyloxiran-2-yl)ethyl methanesulfonate (PubChem CID 135037964) has the molecular formula C8H16O4S and a molecular weight of 208.28 g/mol. Its IUPAC name is 1-(2,3,3-trimethyloxiran-2-yl)ethyl methanesulfonate.

Molecular Properties

Compound Name1-(2,3,3-trimethyloxiran-2-yl)ethyl methanesulfonate
PubChem CID135037964
Molecular FormulaC8H16O4S
Molecular Weight208.28 g/mol
Exact Mass208.08
IUPAC Name1-(2,3,3-trimethyloxiran-2-yl)ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)C1(C)OC1(C)C
InChIInChI=1S/C8H16O4S/c1-6(11-13(5,9)10)8(4)7(2,3)12-8/h6H,1-5H3
InChIKeyFANMGBYYELPDIH-UHFFFAOYSA-N
XLogP0.92
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 50.92
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'}

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Related Compounds

1-(1-methylcyclopropyl)ethyl methanesulfonate
CID 102620845
but-3-yn-2-yl methanesulfonate
CID 5461178
[(2R)-but-3-yn-2-yl] methanesulfonate
CID 11105518
1-fluoroethyl methanesulfonate
CID 21114842
[(1R)-1-[(4S,5R)-2,2-dimethyl-5-sulfanyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate
CID 150278765
methylsulfonyloxy(phosphoroso)methanesulfonic acid
CID 130464275
[(1R)-1-[(3aR,5R,6S,6aR)-5-[(1R)-1-hydroxyethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethyl] methanesulfonate
CID 59169501
sodium;hydride;1-hydroxyethyl methanesulfonate
CID 175023295
3-methylpentan-2-yl methanesulfonate
CID 89448678
[(3R,6R)-2,7-dimethyl-6-methylsulfonyloxyoctan-3-yl] methanesulfonate
CID 134886096
lithium [(2S)-but-3-yn-2-yl] methanesulfonate
CID 177397190
pentan-2-yl methanesulfonate
CID 12859934

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3-trimethyloxiran-2-yl)ethyl methanesulfonate?
The IUPAC name of 1-(2,3,3-trimethyloxiran-2-yl)ethyl methanesulfonate (CID 135037964) is 1-(2,3,3-trimethyloxiran-2-yl)ethyl methanesulfonate.
What is the SMILES notation for 1-(2,3,3-trimethyloxiran-2-yl)ethyl methanesulfonate?
The canonical SMILES for 1-(2,3,3-trimethyloxiran-2-yl)ethyl methanesulfonate is CC(OS(C)(=O)=O)C1(C)OC1(C)C.
What is the InChIKey of 1-(2,3,3-trimethyloxiran-2-yl)ethyl methanesulfonate?
The InChIKey is FANMGBYYELPDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4S/c1-6(11-13(5,9)10)8(4)7(2,3)12-8/h6H,1-5H3.
What are the key properties of 1-(2,3,3-trimethyloxiran-2-yl)ethyl methanesulfonate?
1-(2,3,3-trimethyloxiran-2-yl)ethyl methanesulfonate has a molecular weight of 208.28 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3-trimethyloxiran-2-yl)ethyl methanesulfonate is sourced from PubChem (CID 135037964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).