3-[2-(2-methylprop-1-enoxy)ethyl]thietane 1-oxide

C9H16O2S — CID 176604467

IUPAC3-[2-(2-methylprop-1-enoxy)ethyl]thietane 1-oxide
SMILESCC(C)=COCCC1CS(=O)C1
InChIInChI=1S/C9H16O2S/c1-8(2)5-11-4-3-9-6-12(10)7-9/h5,9H,3-4,6-7H2,1-2H3
InChIKeyCQAOGSNRNJXEBA-UHFFFAOYSA-N
MW188.29 g/mol
LogP1.70
Rot. Bonds4

About 3-[2-(2-methylprop-1-enoxy)ethyl]thietane 1-oxide

3-[2-(2-methylprop-1-enoxy)ethyl]thietane 1-oxide (PubChem CID 176604467) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 3-[2-(2-methylprop-1-enoxy)ethyl]thietane 1-oxide.

Molecular Properties

Compound Name3-[2-(2-methylprop-1-enoxy)ethyl]thietane 1-oxide
PubChem CID176604467
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name3-[2-(2-methylprop-1-enoxy)ethyl]thietane 1-oxide
SMILESCC(C)=COCCC1CS(=O)C1
InChIInChI=1S/C9H16O2S/c1-8(2)5-11-4-3-9-6-12(10)7-9/h5,9H,3-4,6-7H2,1-2H3
InChIKeyCQAOGSNRNJXEBA-UHFFFAOYSA-N
XLogP1.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thietane 1-oxide
CID 176602917
3-[3-(2-Methylprop-1-enoxy)propyl]thietane 1,1-dioxide
CID 176602924
3-[2-(Cyclopentylidenemethoxy)ethyl]thietane 1-oxide
CID 176603042
3-Methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thietane 1,1-dioxide
CID 176603093
4-(2-Methylprop-1-enoxymethyl)thiane 1-oxide
CID 176603252
3-(2-Methylprop-1-enoxymethyl)thiolane 1-oxide
CID 176603330
3-Methyl-3-(2-methylprop-1-enoxymethyl)thietane 1-oxide
CID 176603392
2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiirane 1-oxide
CID 176603493
3-[3-[(E)-prop-1-enoxy]propyl]thietane 1-oxide
CID 176603685
3-ethyl-3-[[(E)-prop-1-enoxy]methyl]thietane 1-oxide
CID 176603714
3-[2-(2-Methylprop-1-enoxy)ethyl]thietane 1,1-dioxide
CID 176603847
3-(2-Methylprop-1-enoxymethyl)thietane 1,1-dioxide
CID 176603920

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylprop-1-enoxy)ethyl]thietane 1-oxide?
The IUPAC name of 3-[2-(2-methylprop-1-enoxy)ethyl]thietane 1-oxide (CID 176604467) is 3-[2-(2-methylprop-1-enoxy)ethyl]thietane 1-oxide.
What is the SMILES notation for 3-[2-(2-methylprop-1-enoxy)ethyl]thietane 1-oxide?
The canonical SMILES for 3-[2-(2-methylprop-1-enoxy)ethyl]thietane 1-oxide is CC(C)=COCCC1CS(=O)C1.
What is the InChIKey of 3-[2-(2-methylprop-1-enoxy)ethyl]thietane 1-oxide?
The InChIKey is CQAOGSNRNJXEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-8(2)5-11-4-3-9-6-12(10)7-9/h5,9H,3-4,6-7H2,1-2H3.
What are the key properties of 3-[2-(2-methylprop-1-enoxy)ethyl]thietane 1-oxide?
3-[2-(2-methylprop-1-enoxy)ethyl]thietane 1-oxide has a molecular weight of 188.29 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylprop-1-enoxy)ethyl]thietane 1-oxide is sourced from PubChem (CID 176604467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).