3-(1-ethenoxyethyl)thietane 1,1-dioxide

C7H12O3S — CID 176603908

IUPAC3-(1-ethenoxyethyl)thietane 1,1-dioxide
SMILESC=COC(C)C1CS(=O)(=O)C1
InChIInChI=1S/C7H12O3S/c1-3-10-6(2)7-4-11(8,9)5-7/h3,6-7H,1,4-5H2,2H3
InChIKeyLKKQNDDQCWWKGD-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.58
Rot. Bonds3

About 3-(1-ethenoxyethyl)thietane 1,1-dioxide

3-(1-ethenoxyethyl)thietane 1,1-dioxide (PubChem CID 176603908) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 3-(1-ethenoxyethyl)thietane 1,1-dioxide.

Molecular Properties

Compound Name3-(1-ethenoxyethyl)thietane 1,1-dioxide
PubChem CID176603908
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name3-(1-ethenoxyethyl)thietane 1,1-dioxide
SMILESC=COC(C)C1CS(=O)(=O)C1
InChIInChI=1S/C7H12O3S/c1-3-10-6(2)7-4-11(8,9)5-7/h3,6-7H,1,4-5H2,2H3
InChIKeyLKKQNDDQCWWKGD-UHFFFAOYSA-N
XLogP0.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.58
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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Related Compounds

2-Ethenoxy-1-methylsulfonylpropane
CID 156673776
3-(1-Ethenoxyethyl)thietane 1-oxide
CID 176603002
3-(2-Ethenoxyethyl)thietane 1-oxide
CID 176603193
3-[1-[(E)-prop-1-enoxy]ethyl]thietane 1,1-dioxide
CID 176603846
3-(1-Ethenoxyethyl)thietane
CID 176603880
3-(Ethenoxymethyl)thietane 1-oxide
CID 176604004
3-(Ethenoxymethyl)thietane 1,1-dioxide
CID 176604016
3-(Ethenoxymethyl)-3-methylthietane 1,1-dioxide
CID 176604908
3-(2-Ethenoxyethyl)thietane 1,1-dioxide
CID 176605093

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethenoxyethyl)thietane 1,1-dioxide?
The IUPAC name of 3-(1-ethenoxyethyl)thietane 1,1-dioxide (CID 176603908) is 3-(1-ethenoxyethyl)thietane 1,1-dioxide.
What is the SMILES notation for 3-(1-ethenoxyethyl)thietane 1,1-dioxide?
The canonical SMILES for 3-(1-ethenoxyethyl)thietane 1,1-dioxide is C=COC(C)C1CS(=O)(=O)C1.
What is the InChIKey of 3-(1-ethenoxyethyl)thietane 1,1-dioxide?
The InChIKey is LKKQNDDQCWWKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-3-10-6(2)7-4-11(8,9)5-7/h3,6-7H,1,4-5H2,2H3.
What are the key properties of 3-(1-ethenoxyethyl)thietane 1,1-dioxide?
3-(1-ethenoxyethyl)thietane 1,1-dioxide has a molecular weight of 176.24 g/mol, XLogP of 0.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethenoxyethyl)thietane 1,1-dioxide is sourced from PubChem (CID 176603908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).