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

C9H16O3S — CID 176603847

IUPAC3-[2-(2-methylprop-1-enoxy)ethyl]thietane 1,1-dioxide
SMILESCC(C)=COCCC1CS(=O)(=O)C1
InChIInChI=1S/C9H16O3S/c1-8(2)5-12-4-3-9-6-13(10,11)7-9/h5,9H,3-4,6-7H2,1-2H3
InChIKeyJMFDLJUMQUBJEH-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.36
Rot. Bonds4

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

3-[2-(2-methylprop-1-enoxy)ethyl]thietane 1,1-dioxide (PubChem CID 176603847) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 3-[2-(2-methylprop-1-enoxy)ethyl]thietane 1,1-dioxide.

Molecular Properties

Compound Name3-[2-(2-methylprop-1-enoxy)ethyl]thietane 1,1-dioxide
PubChem CID176603847
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name3-[2-(2-methylprop-1-enoxy)ethyl]thietane 1,1-dioxide
SMILESCC(C)=COCCC1CS(=O)(=O)C1
InChIInChI=1S/C9H16O3S/c1-8(2)5-12-4-3-9-6-13(10,11)7-9/h5,9H,3-4,6-7H2,1-2H3
InChIKeyJMFDLJUMQUBJEH-UHFFFAOYSA-N
XLogP1.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.36
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-(2-Methylprop-1-enoxy)propyl]thietane 1,1-dioxide
CID 176602924
3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thietane 1,1-dioxide
CID 176602929
3-Methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thietane 1,1-dioxide
CID 176603093
3-(2-Methylprop-1-enoxymethyl)thiolane 1-oxide
CID 176603330
3-Methyl-3-(2-methylprop-1-enoxymethyl)thietane 1-oxide
CID 176603392
3-ethyl-3-[[(E)-prop-1-enoxy]methyl]thietane 1,1-dioxide
CID 176603508
3-[1-[(E)-prop-1-enoxy]ethyl]thietane 1,1-dioxide
CID 176603846
3-(2-Methylprop-1-enoxymethyl)thietane 1,1-dioxide
CID 176603920
3-Ethyl-3-(2-methylprop-1-enoxymethyl)thietane 1-oxide
CID 176603942
3-[3-[(E)-prop-1-enoxy]propyl]thietane 1,1-dioxide
CID 176603964
3-[1-(2-Methylprop-1-enoxy)ethyl]thietane 1-oxide
CID 176604057
3-[2-[(E)-prop-1-enoxy]ethyl]thietane 1,1-dioxide
CID 176604202

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylprop-1-enoxy)ethyl]thietane 1,1-dioxide?
The IUPAC name of 3-[2-(2-methylprop-1-enoxy)ethyl]thietane 1,1-dioxide (CID 176603847) is 3-[2-(2-methylprop-1-enoxy)ethyl]thietane 1,1-dioxide.
What is the SMILES notation for 3-[2-(2-methylprop-1-enoxy)ethyl]thietane 1,1-dioxide?
The canonical SMILES for 3-[2-(2-methylprop-1-enoxy)ethyl]thietane 1,1-dioxide is CC(C)=COCCC1CS(=O)(=O)C1.
What is the InChIKey of 3-[2-(2-methylprop-1-enoxy)ethyl]thietane 1,1-dioxide?
The InChIKey is JMFDLJUMQUBJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-8(2)5-12-4-3-9-6-13(10,11)7-9/h5,9H,3-4,6-7H2,1-2H3.
What are the key properties of 3-[2-(2-methylprop-1-enoxy)ethyl]thietane 1,1-dioxide?
3-[2-(2-methylprop-1-enoxy)ethyl]thietane 1,1-dioxide has a molecular weight of 204.29 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylprop-1-enoxy)ethyl]thietane 1,1-dioxide is sourced from PubChem (CID 176603847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).