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

C9H16O2S — CID 176604057

IUPAC3-[1-(2-methylprop-1-enoxy)ethyl]thietane 1-oxide
SMILESCC(C)=COC(C)C1CS(=O)C1
InChIInChI=1S/C9H16O2S/c1-7(2)4-11-8(3)9-5-12(10)6-9/h4,8-9H,5-6H2,1-3H3
InChIKeyHVPVKWWKKJDUDT-UHFFFAOYSA-N
MW188.29 g/mol
LogP1.69
Rot. Bonds3

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

3-[1-(2-methylprop-1-enoxy)ethyl]thietane 1-oxide (PubChem CID 176604057) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 3-[1-(2-methylprop-1-enoxy)ethyl]thietane 1-oxide.

Molecular Properties

Compound Name3-[1-(2-methylprop-1-enoxy)ethyl]thietane 1-oxide
PubChem CID176604057
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name3-[1-(2-methylprop-1-enoxy)ethyl]thietane 1-oxide
SMILESCC(C)=COC(C)C1CS(=O)C1
InChIInChI=1S/C9H16O2S/c1-7(2)4-11-8(3)9-5-12(10)6-9/h4,8-9H,5-6H2,1-3H3
InChIKeyHVPVKWWKKJDUDT-UHFFFAOYSA-N
XLogP1.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-[1-(Cyclopentylidenemethoxy)ethyl]thietane 1-oxide
CID 176603124
3-Methyl-3-(2-methylprop-1-enoxymethyl)thietane 1-oxide
CID 176603392
3-[1-[(E)-prop-1-enoxy]ethyl]thietane 1,1-dioxide
CID 176603846
3-[2-(2-Methylprop-1-enoxy)ethyl]thietane 1,1-dioxide
CID 176603847
3-(2-Methylprop-1-enoxymethyl)thietane 1,1-dioxide
CID 176603920
3-Ethyl-3-(2-methylprop-1-enoxymethyl)thietane 1-oxide
CID 176603942
3-[1-(2-Methylprop-1-enoxy)ethyl]thietane
CID 176603944
3-[1-(Cyclohexylidenemethoxy)ethyl]thietane 1-oxide
CID 176604147
3-[2-(2-Methylprop-1-enoxy)ethyl]thietane 1-oxide
CID 176604467
3-Methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thietane 1-oxide
CID 176604509
3-[1-(2-Methylprop-1-enoxy)ethyl]thietane 1,1-dioxide
CID 176604980
3-[3-(2-Methylprop-1-enoxy)propyl]thietane 1-oxide
CID 176604991

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methylprop-1-enoxy)ethyl]thietane 1-oxide?
The IUPAC name of 3-[1-(2-methylprop-1-enoxy)ethyl]thietane 1-oxide (CID 176604057) is 3-[1-(2-methylprop-1-enoxy)ethyl]thietane 1-oxide.
What is the SMILES notation for 3-[1-(2-methylprop-1-enoxy)ethyl]thietane 1-oxide?
The canonical SMILES for 3-[1-(2-methylprop-1-enoxy)ethyl]thietane 1-oxide is CC(C)=COC(C)C1CS(=O)C1.
What is the InChIKey of 3-[1-(2-methylprop-1-enoxy)ethyl]thietane 1-oxide?
The InChIKey is HVPVKWWKKJDUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-7(2)4-11-8(3)9-5-12(10)6-9/h4,8-9H,5-6H2,1-3H3.
What are the key properties of 3-[1-(2-methylprop-1-enoxy)ethyl]thietane 1-oxide?
3-[1-(2-methylprop-1-enoxy)ethyl]thietane 1-oxide has a molecular weight of 188.29 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methylprop-1-enoxy)ethyl]thietane 1-oxide is sourced from PubChem (CID 176604057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).