3-ethyl-3-(2-methylprop-1-enoxymethyl)thiane 1,1-dioxide

C12H22O3S — CID 176603578

IUPAC3-ethyl-3-(2-methylprop-1-enoxymethyl)thiane 1,1-dioxide
SMILESCCC1(COC=C(C)C)CCCS(=O)(=O)C1
InChIInChI=1S/C12H22O3S/c1-4-12(9-15-8-11(2)3)6-5-7-16(13,14)10-12/h8H,4-7,9-10H2,1-3H3
InChIKeyRARVVHZBUHVDLX-UHFFFAOYSA-N
MW246.37 g/mol
LogP2.53
Rot. Bonds4

About 3-ethyl-3-(2-methylprop-1-enoxymethyl)thiane 1,1-dioxide

3-ethyl-3-(2-methylprop-1-enoxymethyl)thiane 1,1-dioxide (PubChem CID 176603578) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is 3-ethyl-3-(2-methylprop-1-enoxymethyl)thiane 1,1-dioxide.

Molecular Properties

Compound Name3-ethyl-3-(2-methylprop-1-enoxymethyl)thiane 1,1-dioxide
PubChem CID176603578
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name3-ethyl-3-(2-methylprop-1-enoxymethyl)thiane 1,1-dioxide
SMILESCCC1(COC=C(C)C)CCCS(=O)(=O)C1
InChIInChI=1S/C12H22O3S/c1-4-12(9-15-8-11(2)3)6-5-7-16(13,14)10-12/h8H,4-7,9-10H2,1-3H3
InChIKeyRARVVHZBUHVDLX-UHFFFAOYSA-N
XLogP2.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-(2-methylprop-1-enoxymethyl)thiane 1,1-dioxide?
The IUPAC name of 3-ethyl-3-(2-methylprop-1-enoxymethyl)thiane 1,1-dioxide (CID 176603578) is 3-ethyl-3-(2-methylprop-1-enoxymethyl)thiane 1,1-dioxide.
What is the SMILES notation for 3-ethyl-3-(2-methylprop-1-enoxymethyl)thiane 1,1-dioxide?
The canonical SMILES for 3-ethyl-3-(2-methylprop-1-enoxymethyl)thiane 1,1-dioxide is CCC1(COC=C(C)C)CCCS(=O)(=O)C1.
What is the InChIKey of 3-ethyl-3-(2-methylprop-1-enoxymethyl)thiane 1,1-dioxide?
The InChIKey is RARVVHZBUHVDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-4-12(9-15-8-11(2)3)6-5-7-16(13,14)10-12/h8H,4-7,9-10H2,1-3H3.
What are the key properties of 3-ethyl-3-(2-methylprop-1-enoxymethyl)thiane 1,1-dioxide?
3-ethyl-3-(2-methylprop-1-enoxymethyl)thiane 1,1-dioxide has a molecular weight of 246.37 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-(2-methylprop-1-enoxymethyl)thiane 1,1-dioxide is sourced from PubChem (CID 176603578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).