2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiirane 1,1-dioxide

C11H20O3S — CID 176603163

IUPAC2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiirane 1,1-dioxide
SMILESCCC1(CCCOC=C(C)C)CS1(=O)=O
InChIInChI=1S/C11H20O3S/c1-4-11(9-15(11,12)13)6-5-7-14-8-10(2)3/h8H,4-7,9H2,1-3H3
InChIKeySYPFHRUBGXYQMA-UHFFFAOYSA-N
MW232.34 g/mol
LogP2.28
Rot. Bonds6

About 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiirane 1,1-dioxide

2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiirane 1,1-dioxide (PubChem CID 176603163) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiirane 1,1-dioxide.

Molecular Properties

Compound Name2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiirane 1,1-dioxide
PubChem CID176603163
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Name2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiirane 1,1-dioxide
SMILESCCC1(CCCOC=C(C)C)CS1(=O)=O
InChIInChI=1S/C11H20O3S/c1-4-11(9-15(11,12)13)6-5-7-14-8-10(2)3/h8H,4-7,9H2,1-3H3
InChIKeySYPFHRUBGXYQMA-UHFFFAOYSA-N
XLogP2.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 52.28
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-Ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiolane 1,1-dioxide
CID 176602909
2-Ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiirane
CID 176603066
3-[2-(2-Methylprop-1-enoxy)ethyl]thiane 1,1-dioxide
CID 176603119
2-[3-(Cyclopentylidenemethoxy)propyl]-2-ethylthiirane 1,1-dioxide
CID 176603183
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiirane 1,1-dioxide
CID 176603319
3-Ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane 1,1-dioxide
CID 176603418
3-Ethyl-3-(2-methylprop-1-enoxymethyl)thiane 1,1-dioxide
CID 176603578
2-Methyl-2-(2-methylprop-1-enoxymethyl)thiane 1,1-dioxide
CID 176603587
2-Ethyl-2-[3-(2-methylprop-1-enoxy)propyl]-1,4-dithiane 1,1,4,4-tetraoxide
CID 176603766
2-[3-(Cyclohexylidenemethoxy)propyl]-2-ethylthiirane 1-oxide
CID 176603790
2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiane 1,1-dioxide
CID 176603824
3-Methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiane 1,1-dioxide
CID 176603842

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiirane 1,1-dioxide?
The IUPAC name of 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiirane 1,1-dioxide (CID 176603163) is 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiirane 1,1-dioxide.
What is the SMILES notation for 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiirane 1,1-dioxide?
The canonical SMILES for 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiirane 1,1-dioxide is CCC1(CCCOC=C(C)C)CS1(=O)=O.
What is the InChIKey of 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiirane 1,1-dioxide?
The InChIKey is SYPFHRUBGXYQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c1-4-11(9-15(11,12)13)6-5-7-14-8-10(2)3/h8H,4-7,9H2,1-3H3.
What are the key properties of 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiirane 1,1-dioxide?
2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiirane 1,1-dioxide has a molecular weight of 232.34 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiirane 1,1-dioxide is sourced from PubChem (CID 176603163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).