4-(ethenoxymethyl)-4-methylthiane 1-oxide

C9H16O2S — CID 176603579

IUPAC4-(ethenoxymethyl)-4-methylthiane 1-oxide
SMILESC=COCC1(C)CCS(=O)CC1
InChIInChI=1S/C9H16O2S/c1-3-11-8-9(2)4-6-12(10)7-5-9/h3H,1,4-8H2,2H3
InChIKeyHTTRFGKDLWPDFB-UHFFFAOYSA-N
MW188.29 g/mol
LogP1.70
Rot. Bonds3

About 4-(ethenoxymethyl)-4-methylthiane 1-oxide

4-(ethenoxymethyl)-4-methylthiane 1-oxide (PubChem CID 176603579) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 4-(ethenoxymethyl)-4-methylthiane 1-oxide.

Molecular Properties

Compound Name4-(ethenoxymethyl)-4-methylthiane 1-oxide
PubChem CID176603579
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name4-(ethenoxymethyl)-4-methylthiane 1-oxide
SMILESC=COCC1(C)CCS(=O)CC1
InChIInChI=1S/C9H16O2S/c1-3-11-8-9(2)4-6-12(10)7-5-9/h3H,1,4-8H2,2H3
InChIKeyHTTRFGKDLWPDFB-UHFFFAOYSA-N
XLogP1.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

4-(Methoxymethyl)-4-methylthiane 1,1-dioxide
CID 118656769
4-(Ethenoxymethyl)thiane 1-oxide
CID 176602942
2-(2-Ethenoxyethyl)-2-methyl-1,4-dithiane 1,4-dioxide
CID 176602971
4-(1-Ethenoxyethyl)thiane 1,1-dioxide
CID 176603056
4-(1-Ethenoxyethyl)thiane 1-oxide
CID 176603313
4-(Ethenoxymethyl)-4-ethylthiane
CID 176603389
2-(Ethenoxymethyl)-2-ethylthiane 1-oxide
CID 176603484
3-(Ethenoxymethyl)-3-ethylthiane 1-oxide
CID 176603530
4-(Ethenoxymethyl)-4-ethylthiane 1-oxide
CID 176603590
4-Methyl-4-(2-methylprop-1-enoxymethyl)thiane 1,1-dioxide
CID 176603600
3-ethyl-3-[[(E)-prop-1-enoxy]methyl]thiane 1-oxide
CID 176603672
4-(2-Ethenoxyethyl)thiane 1,1-dioxide
CID 176603730

Frequently Asked Questions

What is the IUPAC name of 4-(ethenoxymethyl)-4-methylthiane 1-oxide?
The IUPAC name of 4-(ethenoxymethyl)-4-methylthiane 1-oxide (CID 176603579) is 4-(ethenoxymethyl)-4-methylthiane 1-oxide.
What is the SMILES notation for 4-(ethenoxymethyl)-4-methylthiane 1-oxide?
The canonical SMILES for 4-(ethenoxymethyl)-4-methylthiane 1-oxide is C=COCC1(C)CCS(=O)CC1.
What is the InChIKey of 4-(ethenoxymethyl)-4-methylthiane 1-oxide?
The InChIKey is HTTRFGKDLWPDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-3-11-8-9(2)4-6-12(10)7-5-9/h3H,1,4-8H2,2H3.
What are the key properties of 4-(ethenoxymethyl)-4-methylthiane 1-oxide?
4-(ethenoxymethyl)-4-methylthiane 1-oxide has a molecular weight of 188.29 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethenoxymethyl)-4-methylthiane 1-oxide is sourced from PubChem (CID 176603579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).