4-(1-ethenoxyethyl)thiane 1,1-dioxide

C9H16O3S — CID 176603056

IUPAC4-(1-ethenoxyethyl)thiane 1,1-dioxide
SMILESC=COC(C)C1CCS(=O)(=O)CC1
InChIInChI=1S/C9H16O3S/c1-3-12-8(2)9-4-6-13(10,11)7-5-9/h3,8-9H,1,4-7H2,2H3
InChIKeyXHPJMVRSBCOLEX-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.36
Rot. Bonds3

About 4-(1-ethenoxyethyl)thiane 1,1-dioxide

4-(1-ethenoxyethyl)thiane 1,1-dioxide (PubChem CID 176603056) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 4-(1-ethenoxyethyl)thiane 1,1-dioxide.

Molecular Properties

Compound Name4-(1-ethenoxyethyl)thiane 1,1-dioxide
PubChem CID176603056
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name4-(1-ethenoxyethyl)thiane 1,1-dioxide
SMILESC=COC(C)C1CCS(=O)(=O)CC1
InChIInChI=1S/C9H16O3S/c1-3-12-8(2)9-4-6-13(10,11)7-5-9/h3,8-9H,1,4-7H2,2H3
InChIKeyXHPJMVRSBCOLEX-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'}

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Related Compounds

4-(1-Methoxyethyl)thiane 1,1-dioxide
CID 89065928
4-[(2-Methylpropan-2-yl)oxymethyl]thiane 1,1-dioxide
CID 118230654
4-(Ethoxymethyl)thiane 1,1-dioxide
CID 118233228
4-(2-Methoxyethyl)thiane 1,1-dioxide
CID 118656786
4-(Propan-2-yloxymethyl)thiane 1,1-dioxide
CID 154596262
4-(Propan-2-yloxymethyl)thiane 1-oxide
CID 167172143
4-(Prop-1-en-2-yloxymethyl)thiane 1,1-dioxide
CID 167172166
4-(3-Methylbutoxy)thiane 1,1-dioxide
CID 171837255
4-(Ethenoxymethyl)thiane 1-oxide
CID 176602942
3-[1-[(E)-prop-1-enoxy]ethyl]thiane 1,1-dioxide
CID 176603083
3-(1-Ethenoxyethyl)thiane 1-oxide
CID 176603311
4-(1-Ethenoxyethyl)thiane 1-oxide
CID 176603313

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethenoxyethyl)thiane 1,1-dioxide?
The IUPAC name of 4-(1-ethenoxyethyl)thiane 1,1-dioxide (CID 176603056) is 4-(1-ethenoxyethyl)thiane 1,1-dioxide.
What is the SMILES notation for 4-(1-ethenoxyethyl)thiane 1,1-dioxide?
The canonical SMILES for 4-(1-ethenoxyethyl)thiane 1,1-dioxide is C=COC(C)C1CCS(=O)(=O)CC1.
What is the InChIKey of 4-(1-ethenoxyethyl)thiane 1,1-dioxide?
The InChIKey is XHPJMVRSBCOLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-3-12-8(2)9-4-6-13(10,11)7-5-9/h3,8-9H,1,4-7H2,2H3.
What are the key properties of 4-(1-ethenoxyethyl)thiane 1,1-dioxide?
4-(1-ethenoxyethyl)thiane 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 4-(1-ethenoxyethyl)thiane 1,1-dioxide is sourced from PubChem (CID 176603056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).