2,2-dimethyl-4-(2-methylsulfonylethyl)-1,3-dioxolane

C8H16O4S — CID 66898331

IUPAC2,2-dimethyl-4-(2-methylsulfonylethyl)-1,3-dioxolane
SMILESCC1(C)OCC(CCS(C)(=O)=O)O1
InChIInChI=1S/C8H16O4S/c1-8(2)11-6-7(12-8)4-5-13(3,9)10/h7H,4-6H2,1-3H3
InChIKeyHSJPVLLRBCOJPT-UHFFFAOYSA-N
MW208.28 g/mol
LogP0.57
Rot. Bonds3

About 2,2-dimethyl-4-(2-methylsulfonylethyl)-1,3-dioxolane

2,2-dimethyl-4-(2-methylsulfonylethyl)-1,3-dioxolane (PubChem CID 66898331) has the molecular formula C8H16O4S and a molecular weight of 208.28 g/mol. Its IUPAC name is 2,2-dimethyl-4-(2-methylsulfonylethyl)-1,3-dioxolane.

Molecular Properties

Compound Name2,2-dimethyl-4-(2-methylsulfonylethyl)-1,3-dioxolane
PubChem CID66898331
Molecular FormulaC8H16O4S
Molecular Weight208.28 g/mol
Exact Mass208.08
IUPAC Name2,2-dimethyl-4-(2-methylsulfonylethyl)-1,3-dioxolane
SMILESCC1(C)OCC(CCS(C)(=O)=O)O1
InChIInChI=1S/C8H16O4S/c1-8(2)11-6-7(12-8)4-5-13(3,9)10/h7H,4-6H2,1-3H3
InChIKeyHSJPVLLRBCOJPT-UHFFFAOYSA-N
XLogP0.57
TPSA52.60 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 ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(2-methylsulfonylethyl)-1,3-dioxolane?
The IUPAC name of 2,2-dimethyl-4-(2-methylsulfonylethyl)-1,3-dioxolane (CID 66898331) is 2,2-dimethyl-4-(2-methylsulfonylethyl)-1,3-dioxolane.
What is the SMILES notation for 2,2-dimethyl-4-(2-methylsulfonylethyl)-1,3-dioxolane?
The canonical SMILES for 2,2-dimethyl-4-(2-methylsulfonylethyl)-1,3-dioxolane is CC1(C)OCC(CCS(C)(=O)=O)O1.
What is the InChIKey of 2,2-dimethyl-4-(2-methylsulfonylethyl)-1,3-dioxolane?
The InChIKey is HSJPVLLRBCOJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4S/c1-8(2)11-6-7(12-8)4-5-13(3,9)10/h7H,4-6H2,1-3H3.
What are the key properties of 2,2-dimethyl-4-(2-methylsulfonylethyl)-1,3-dioxolane?
2,2-dimethyl-4-(2-methylsulfonylethyl)-1,3-dioxolane has a molecular weight of 208.28 g/mol, XLogP of 0.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(2-methylsulfonylethyl)-1,3-dioxolane is sourced from PubChem (CID 66898331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).