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

C8H14O3S — CID 176603229

IUPAC2-[2-(2-methylprop-1-enoxy)ethyl]thiirane 1,1-dioxide
SMILESCC(C)=COCCC1CS1(=O)=O
InChIInChI=1S/C8H14O3S/c1-7(2)5-11-4-3-8-6-12(8,9)10/h5,8H,3-4,6H2,1-2H3
InChIKeyKLDIVQNGSHMUMY-UHFFFAOYSA-N
MW190.26 g/mol
LogP1.11
Rot. Bonds4

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

2-[2-(2-methylprop-1-enoxy)ethyl]thiirane 1,1-dioxide (PubChem CID 176603229) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is 2-[2-(2-methylprop-1-enoxy)ethyl]thiirane 1,1-dioxide.

Molecular Properties

Compound Name2-[2-(2-methylprop-1-enoxy)ethyl]thiirane 1,1-dioxide
PubChem CID176603229
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Name2-[2-(2-methylprop-1-enoxy)ethyl]thiirane 1,1-dioxide
SMILESCC(C)=COCCC1CS1(=O)=O
InChIInChI=1S/C8H14O3S/c1-7(2)5-11-4-3-8-6-12(8,9)10/h5,8H,3-4,6H2,1-2H3
InChIKeyKLDIVQNGSHMUMY-UHFFFAOYSA-N
XLogP1.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 51.11
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[2-(2-methylprop-1-enoxy)ethyl]thiirane 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

2-[3-[(E)-prop-1-enoxy]propyl]thiirane 1,1-dioxide
CID 176602968
2-[2-[(E)-prop-1-enoxy]ethyl]thiirane 1,1-dioxide
CID 176603312
2-[2-(2-Methylprop-1-enoxy)ethyl]thiirane 1-oxide
CID 176603354
2-(2-Methylprop-1-enoxymethyl)thiirane 1-oxide
CID 176603453
2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiirane 1-oxide
CID 176603493
2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1,1-dioxide
CID 176603548
2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]thiirane 1-oxide
CID 176603552
2-Methyl-2-(2-methylprop-1-enoxymethyl)thiirane 1,1-dioxide
CID 176603568
2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1,1-dioxide
CID 176603758
2-[2-(2-Methylprop-1-enoxy)ethyl]thiirane
CID 176603917
3-(2-Methylprop-1-enoxymethyl)thietane 1,1-dioxide
CID 176603920
2-[1-(2-Methylprop-1-enoxy)ethyl]thiirane 1-oxide
CID 176603933

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylprop-1-enoxy)ethyl]thiirane 1,1-dioxide?
The IUPAC name of 2-[2-(2-methylprop-1-enoxy)ethyl]thiirane 1,1-dioxide (CID 176603229) is 2-[2-(2-methylprop-1-enoxy)ethyl]thiirane 1,1-dioxide.
What is the SMILES notation for 2-[2-(2-methylprop-1-enoxy)ethyl]thiirane 1,1-dioxide?
The canonical SMILES for 2-[2-(2-methylprop-1-enoxy)ethyl]thiirane 1,1-dioxide is CC(C)=COCCC1CS1(=O)=O.
What is the InChIKey of 2-[2-(2-methylprop-1-enoxy)ethyl]thiirane 1,1-dioxide?
The InChIKey is KLDIVQNGSHMUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-7(2)5-11-4-3-8-6-12(8,9)10/h5,8H,3-4,6H2,1-2H3.
What are the key properties of 2-[2-(2-methylprop-1-enoxy)ethyl]thiirane 1,1-dioxide?
2-[2-(2-methylprop-1-enoxy)ethyl]thiirane 1,1-dioxide has a molecular weight of 190.26 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylprop-1-enoxy)ethyl]thiirane 1,1-dioxide is sourced from PubChem (CID 176603229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).