2-(2-ethenoxyethyl)-2-methylthiirane 1,1-dioxide

C7H12O3S — CID 176604378

IUPAC2-(2-ethenoxyethyl)-2-methylthiirane 1,1-dioxide
SMILESC=COCCC1(C)CS1(=O)=O
InChIInChI=1S/C7H12O3S/c1-3-10-5-4-7(2)6-11(7,8)9/h3H,1,4-6H2,2H3
InChIKeyRXUORESPJUTVSR-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.72
Rot. Bonds4

About 2-(2-ethenoxyethyl)-2-methylthiirane 1,1-dioxide

2-(2-ethenoxyethyl)-2-methylthiirane 1,1-dioxide (PubChem CID 176604378) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 2-(2-ethenoxyethyl)-2-methylthiirane 1,1-dioxide.

Molecular Properties

Compound Name2-(2-ethenoxyethyl)-2-methylthiirane 1,1-dioxide
PubChem CID176604378
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name2-(2-ethenoxyethyl)-2-methylthiirane 1,1-dioxide
SMILESC=COCCC1(C)CS1(=O)=O
InChIInChI=1S/C7H12O3S/c1-3-10-5-4-7(2)6-11(7,8)9/h3H,1,4-6H2,2H3
InChIKeyRXUORESPJUTVSR-UHFFFAOYSA-N
XLogP0.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.72
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'}

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Related Compounds

1-Ethenoxy-3-methylsulfonylpropane
CID 118629986
2-(Ethenoxymethyl)-2-methylthiirane 1-oxide
CID 176603132
2-(2-Ethenoxyethyl)thiirane 1,1-dioxide
CID 176603196
2-[2-[(E)-prop-1-enoxy]ethyl]thiirane 1,1-dioxide
CID 176603312
2-(3-Ethenoxypropyl)thiirane 1,1-dioxide
CID 176603438
2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1,1-dioxide
CID 176603548
2-(1-Ethenoxyethyl)thiirane 1,1-dioxide
CID 176603564
2-(Ethenoxymethyl)thiirane 1,1-dioxide
CID 176603680
2-(Ethenoxymethyl)-2-ethylthiirane 1,1-dioxide
CID 176603722
2-(2-Ethenoxyethyl)-2-methylthiirane 1-oxide
CID 176603787
2-(Ethenoxymethyl)-2-ethylthiirane 1-oxide
CID 176604523
2-(2-Ethenoxyethyl)thiirane 1-oxide
CID 176605056

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethenoxyethyl)-2-methylthiirane 1,1-dioxide?
The IUPAC name of 2-(2-ethenoxyethyl)-2-methylthiirane 1,1-dioxide (CID 176604378) is 2-(2-ethenoxyethyl)-2-methylthiirane 1,1-dioxide.
What is the SMILES notation for 2-(2-ethenoxyethyl)-2-methylthiirane 1,1-dioxide?
The canonical SMILES for 2-(2-ethenoxyethyl)-2-methylthiirane 1,1-dioxide is C=COCCC1(C)CS1(=O)=O.
What is the InChIKey of 2-(2-ethenoxyethyl)-2-methylthiirane 1,1-dioxide?
The InChIKey is RXUORESPJUTVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-3-10-5-4-7(2)6-11(7,8)9/h3H,1,4-6H2,2H3.
What are the key properties of 2-(2-ethenoxyethyl)-2-methylthiirane 1,1-dioxide?
2-(2-ethenoxyethyl)-2-methylthiirane 1,1-dioxide has a molecular weight of 176.24 g/mol, XLogP of 0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethenoxyethyl)-2-methylthiirane 1,1-dioxide is sourced from PubChem (CID 176604378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).