3-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiane 1,1-dioxide

C12H22O3S — CID 176603842

IUPAC3-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiane 1,1-dioxide
SMILESCC(C)=COCCC1(C)CCCS(=O)(=O)C1
InChIInChI=1S/C12H22O3S/c1-11(2)9-15-7-6-12(3)5-4-8-16(13,14)10-12/h9H,4-8,10H2,1-3H3
InChIKeyXFUYHNGIKJIBFU-UHFFFAOYSA-N
MW246.37 g/mol
LogP2.53
Rot. Bonds4

About 3-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiane 1,1-dioxide

3-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiane 1,1-dioxide (PubChem CID 176603842) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is 3-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name3-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiane 1,1-dioxide
PubChem CID176603842
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name3-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiane 1,1-dioxide
SMILESCC(C)=COCCC1(C)CCCS(=O)(=O)C1
InChIInChI=1S/C12H22O3S/c1-11(2)9-15-7-6-12(3)5-4-8-16(13,14)10-12/h9H,4-8,10H2,1-3H3
InChIKeyXFUYHNGIKJIBFU-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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2-Methylbuta-2,3-dienyl)-4-(methylsulfonylmethyl)oxane
CID 163925616
2-Ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiolane 1,1-dioxide
CID 176602909
3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
CID 176602912
3-Methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiane
CID 176602919
4-[2-(2-Methylprop-1-enoxy)ethyl]thiane 1,1-dioxide
CID 176602955
4-[3-(Cyclohexylidenemethoxy)propyl]-4-ethylthiane 1,1-dioxide
CID 176602974
4-(Cyclohexylidenemethoxymethyl)-4-methylthiane 1,1-dioxide
CID 176602986
2-Methyl-2-(2-methylprop-1-enoxymethyl)thiane 1-oxide
CID 176602999
2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiane 1-oxide
CID 176603004
4-Ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1-oxide
CID 176603005
3-Ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane 1-oxide
CID 176603008
2-(Cyclohexylidenemethoxymethyl)-2-ethylthiane 1,1-dioxide
CID 176603023

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiane 1,1-dioxide?
The IUPAC name of 3-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiane 1,1-dioxide (CID 176603842) is 3-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiane 1,1-dioxide.
What is the SMILES notation for 3-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiane 1,1-dioxide?
The canonical SMILES for 3-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiane 1,1-dioxide is CC(C)=COCCC1(C)CCCS(=O)(=O)C1.
What is the InChIKey of 3-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiane 1,1-dioxide?
The InChIKey is XFUYHNGIKJIBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-11(2)9-15-7-6-12(3)5-4-8-16(13,14)10-12/h9H,4-8,10H2,1-3H3.
What are the key properties of 3-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiane 1,1-dioxide?
3-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]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-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiane 1,1-dioxide is sourced from PubChem (CID 176603842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).