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

C9H16O3S — CID 176604980

IUPAC3-[1-(2-methylprop-1-enoxy)ethyl]thietane 1,1-dioxide
SMILESCC(C)=COC(C)C1CS(=O)(=O)C1
InChIInChI=1S/C9H16O3S/c1-7(2)4-12-8(3)9-5-13(10,11)6-9/h4,8-9H,5-6H2,1-3H3
InChIKeyKERTYQIPYHLXCG-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.36
Rot. Bonds3

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

3-[1-(2-methylprop-1-enoxy)ethyl]thietane 1,1-dioxide (PubChem CID 176604980) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 3-[1-(2-methylprop-1-enoxy)ethyl]thietane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-(2-methylprop-1-enoxy)ethyl]thietane 1,1-dioxide
PubChem CID176604980
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name3-[1-(2-methylprop-1-enoxy)ethyl]thietane 1,1-dioxide
SMILESCC(C)=COC(C)C1CS(=O)(=O)C1
InChIInChI=1S/C9H16O3S/c1-7(2)4-12-8(3)9-5-13(10,11)6-9/h4,8-9H,5-6H2,1-3H3
InChIKeyKERTYQIPYHLXCG-UHFFFAOYSA-N
XLogP1.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(2-Methylprop-1-enoxy)propyl]thietane 1,1-dioxide
CID 176602924
3-Methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thietane 1,1-dioxide
CID 176603093
3-[1-(Cyclohexylidenemethoxy)ethyl]thietane 1,1-dioxide
CID 176603769
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-[1-(2-Methylprop-1-enoxy)ethyl]thietane
CID 176603944
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
2-[1-(2-Methylprop-1-enoxy)ethyl]thiirane 1,1-dioxide
CID 176604293
3-Ethyl-3-(2-methylprop-1-enoxymethyl)thietane 1,1-dioxide
CID 176604295
3-[2-(2-Methylprop-1-enoxy)ethyl]thietane 1-oxide
CID 176604467

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methylprop-1-enoxy)ethyl]thietane 1,1-dioxide?
The IUPAC name of 3-[1-(2-methylprop-1-enoxy)ethyl]thietane 1,1-dioxide (CID 176604980) is 3-[1-(2-methylprop-1-enoxy)ethyl]thietane 1,1-dioxide.
What is the SMILES notation for 3-[1-(2-methylprop-1-enoxy)ethyl]thietane 1,1-dioxide?
The canonical SMILES for 3-[1-(2-methylprop-1-enoxy)ethyl]thietane 1,1-dioxide is CC(C)=COC(C)C1CS(=O)(=O)C1.
What is the InChIKey of 3-[1-(2-methylprop-1-enoxy)ethyl]thietane 1,1-dioxide?
The InChIKey is KERTYQIPYHLXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-7(2)4-12-8(3)9-5-13(10,11)6-9/h4,8-9H,5-6H2,1-3H3.
What are the key properties of 3-[1-(2-methylprop-1-enoxy)ethyl]thietane 1,1-dioxide?
3-[1-(2-methylprop-1-enoxy)ethyl]thietane 1,1-dioxide has a molecular weight of 204.29 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methylprop-1-enoxy)ethyl]thietane 1,1-dioxide is sourced from PubChem (CID 176604980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).