4-methyl-4-[(2-methylpropan-2-yl)oxymethyl]thiane 1,1-dioxide

C11H22O3S — CID 118654716

IUPAC4-methyl-4-[(2-methylpropan-2-yl)oxymethyl]thiane 1,1-dioxide
SMILESCC1(COC(C)(C)C)CCS(=O)(=O)CC1
InChIInChI=1S/C11H22O3S/c1-10(2,3)14-9-11(4)5-7-15(12,13)8-6-11/h5-9H2,1-4H3
InChIKeyDNCGVLGWKJFOKX-UHFFFAOYSA-N
MW234.36 g/mol
LogP2.02
Rot. Bonds2

About 4-methyl-4-[(2-methylpropan-2-yl)oxymethyl]thiane 1,1-dioxide

4-methyl-4-[(2-methylpropan-2-yl)oxymethyl]thiane 1,1-dioxide (PubChem CID 118654716) has the molecular formula C11H22O3S and a molecular weight of 234.36 g/mol. Its IUPAC name is 4-methyl-4-[(2-methylpropan-2-yl)oxymethyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-methyl-4-[(2-methylpropan-2-yl)oxymethyl]thiane 1,1-dioxide
PubChem CID118654716
Molecular FormulaC11H22O3S
Molecular Weight234.36 g/mol
Exact Mass234.13
IUPAC Name4-methyl-4-[(2-methylpropan-2-yl)oxymethyl]thiane 1,1-dioxide
SMILESCC1(COC(C)(C)C)CCS(=O)(=O)CC1
InChIInChI=1S/C11H22O3S/c1-10(2,3)14-9-11(4)5-7-15(12,13)8-6-11/h5-9H2,1-4H3
InChIKeyDNCGVLGWKJFOKX-UHFFFAOYSA-N
XLogP2.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[(2-methylpropan-2-yl)oxymethyl]thiane 1,1-dioxide?
The IUPAC name of 4-methyl-4-[(2-methylpropan-2-yl)oxymethyl]thiane 1,1-dioxide (CID 118654716) is 4-methyl-4-[(2-methylpropan-2-yl)oxymethyl]thiane 1,1-dioxide.
What is the SMILES notation for 4-methyl-4-[(2-methylpropan-2-yl)oxymethyl]thiane 1,1-dioxide?
The canonical SMILES for 4-methyl-4-[(2-methylpropan-2-yl)oxymethyl]thiane 1,1-dioxide is CC1(COC(C)(C)C)CCS(=O)(=O)CC1.
What is the InChIKey of 4-methyl-4-[(2-methylpropan-2-yl)oxymethyl]thiane 1,1-dioxide?
The InChIKey is DNCGVLGWKJFOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3S/c1-10(2,3)14-9-11(4)5-7-15(12,13)8-6-11/h5-9H2,1-4H3.
What are the key properties of 4-methyl-4-[(2-methylpropan-2-yl)oxymethyl]thiane 1,1-dioxide?
4-methyl-4-[(2-methylpropan-2-yl)oxymethyl]thiane 1,1-dioxide has a molecular weight of 234.36 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[(2-methylpropan-2-yl)oxymethyl]thiane 1,1-dioxide is sourced from PubChem (CID 118654716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).