(3,3-dimethyloxiran-2-yl)methyl methanesulfonate

C6H12O4S — CID 15483053

IUPAC(3,3-dimethyloxiran-2-yl)methyl methanesulfonate
SMILESCC1(C)OC1COS(C)(=O)=O
InChIInChI=1S/C6H12O4S/c1-6(2)5(10-6)4-9-11(3,7)8/h5H,4H2,1-3H3
InChIKeyZTAGTVLBXXGDJX-UHFFFAOYSA-N
MW180.22 g/mol
LogP0.14
Rot. Bonds3

About (3,3-dimethyloxiran-2-yl)methyl methanesulfonate

(3,3-dimethyloxiran-2-yl)methyl methanesulfonate (PubChem CID 15483053) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is (3,3-dimethyloxiran-2-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(3,3-dimethyloxiran-2-yl)methyl methanesulfonate
PubChem CID15483053
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Name(3,3-dimethyloxiran-2-yl)methyl methanesulfonate
SMILESCC1(C)OC1COS(C)(=O)=O
InChIInChI=1S/C6H12O4S/c1-6(2)5(10-6)4-9-11(3,7)8/h5H,4H2,1-3H3
InChIKeyZTAGTVLBXXGDJX-UHFFFAOYSA-N
XLogP0.14
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 50.14
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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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyloxiran-2-yl)methyl methanesulfonate?
The IUPAC name of (3,3-dimethyloxiran-2-yl)methyl methanesulfonate (CID 15483053) is (3,3-dimethyloxiran-2-yl)methyl methanesulfonate.
What is the SMILES notation for (3,3-dimethyloxiran-2-yl)methyl methanesulfonate?
The canonical SMILES for (3,3-dimethyloxiran-2-yl)methyl methanesulfonate is CC1(C)OC1COS(C)(=O)=O.
What is the InChIKey of (3,3-dimethyloxiran-2-yl)methyl methanesulfonate?
The InChIKey is ZTAGTVLBXXGDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S/c1-6(2)5(10-6)4-9-11(3,7)8/h5H,4H2,1-3H3.
What are the key properties of (3,3-dimethyloxiran-2-yl)methyl methanesulfonate?
(3,3-dimethyloxiran-2-yl)methyl methanesulfonate has a molecular weight of 180.22 g/mol, XLogP of 0.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyloxiran-2-yl)methyl methanesulfonate is sourced from PubChem (CID 15483053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).