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

C8H14O3S — CID 176603882

IUPAC3-(3-ethenoxypropyl)thietane 1,1-dioxide
SMILESC=COCCCC1CS(=O)(=O)C1
InChIInChI=1S/C8H14O3S/c1-2-11-5-3-4-8-6-12(9,10)7-8/h2,8H,1,3-7H2
InChIKeyKMLLAROQHHTJNY-UHFFFAOYSA-N
MW190.26 g/mol
LogP0.97
Rot. Bonds5

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

3-(3-ethenoxypropyl)thietane 1,1-dioxide (PubChem CID 176603882) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is 3-(3-ethenoxypropyl)thietane 1,1-dioxide.

Molecular Properties

Compound Name3-(3-ethenoxypropyl)thietane 1,1-dioxide
PubChem CID176603882
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Name3-(3-ethenoxypropyl)thietane 1,1-dioxide
SMILESC=COCCCC1CS(=O)(=O)C1
InChIInChI=1S/C8H14O3S/c1-2-11-5-3-4-8-6-12(9,10)7-8/h2,8H,1,3-7H2
InChIKeyKMLLAROQHHTJNY-UHFFFAOYSA-N
XLogP0.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 50.97
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

3-(3-Methylsulfonylpropyl)oxetane
CID 173888536
3-[3-(2-Methylprop-1-enoxy)propyl]thietane 1,1-dioxide
CID 176602924
3-(2-Ethenoxyethyl)thietane 1-oxide
CID 176603193
3-(3-Ethenoxypropyl)thietane
CID 176603940
3-[3-[(E)-prop-1-enoxy]propyl]thietane 1,1-dioxide
CID 176603964
3-(Ethenoxymethyl)thietane 1,1-dioxide
CID 176604016
3-(3-Ethenoxypropyl)thietane 1-oxide
CID 176604298
3-(2-Ethenoxyethyl)thietane 1,1-dioxide
CID 176605093
3-(Ethenoxymethyl)thiane 1,1-dioxide
CID 176605108

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethenoxypropyl)thietane 1,1-dioxide?
The IUPAC name of 3-(3-ethenoxypropyl)thietane 1,1-dioxide (CID 176603882) is 3-(3-ethenoxypropyl)thietane 1,1-dioxide.
What is the SMILES notation for 3-(3-ethenoxypropyl)thietane 1,1-dioxide?
The canonical SMILES for 3-(3-ethenoxypropyl)thietane 1,1-dioxide is C=COCCCC1CS(=O)(=O)C1.
What is the InChIKey of 3-(3-ethenoxypropyl)thietane 1,1-dioxide?
The InChIKey is KMLLAROQHHTJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-2-11-5-3-4-8-6-12(9,10)7-8/h2,8H,1,3-7H2.
What are the key properties of 3-(3-ethenoxypropyl)thietane 1,1-dioxide?
3-(3-ethenoxypropyl)thietane 1,1-dioxide has a molecular weight of 190.26 g/mol, XLogP of 0.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethenoxypropyl)thietane 1,1-dioxide is sourced from PubChem (CID 176603882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).