3-(cyclohexylidenemethoxymethyl)-3-ethylthietane

C13H22OS — CID 176605272

IUPAC3-(cyclohexylidenemethoxymethyl)-3-ethylthietane
SMILESCCC1(COC=C2CCCCC2)CSC1
InChIInChI=1S/C13H22OS/c1-2-13(10-15-11-13)9-14-8-12-6-4-3-5-7-12/h8H,2-7,9-11H2,1H3
InChIKeyZWJJHYQCOMYNKB-UHFFFAOYSA-N
MW226.38 g/mol
LogP3.99
Rot. Bonds4

About 3-(cyclohexylidenemethoxymethyl)-3-ethylthietane

3-(cyclohexylidenemethoxymethyl)-3-ethylthietane (PubChem CID 176605272) has the molecular formula C13H22OS and a molecular weight of 226.38 g/mol. Its IUPAC name is 3-(cyclohexylidenemethoxymethyl)-3-ethylthietane.

Molecular Properties

Compound Name3-(cyclohexylidenemethoxymethyl)-3-ethylthietane
PubChem CID176605272
Molecular FormulaC13H22OS
Molecular Weight226.38 g/mol
Exact Mass226.14
IUPAC Name3-(cyclohexylidenemethoxymethyl)-3-ethylthietane
SMILESCCC1(COC=C2CCCCC2)CSC1
InChIInChI=1S/C13H22OS/c1-2-13(10-15-11-13)9-14-8-12-6-4-3-5-7-12/h8H,2-7,9-11H2,1H3
InChIKeyZWJJHYQCOMYNKB-UHFFFAOYSA-N
XLogP3.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.38
LogP ≤ 53.99
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-[2-(Cyclohexylidenemethoxy)ethyl]-4-methylthiane
CID 176603064
3-[1-(Cyclohexylidenemethoxy)ethyl]thietane
CID 176603095
3-[2-(Cyclopentylidenemethoxy)ethyl]-3-methylthietane
CID 176603303
3-[3-(Cyclohexylidenemethoxy)propyl]thietane
CID 176603362
3-(Cyclohexylidenemethoxymethyl)-3-ethylthiolane
CID 176603399
2-[2-(Cyclohexylidenemethoxy)ethyl]-2-methylthiirane
CID 176603466
3-(Cyclohexylidenemethoxymethyl)-3-ethylthietane 1-oxide
CID 176603571
3-[3-(Cyclohexylidenemethoxy)propyl]-3-ethylthietane 1-oxide
CID 176603616
3-[2-(Cyclohexylidenemethoxy)ethyl]thietane
CID 176603629
2-(Cyclohexylidenemethoxymethyl)-2-ethylthiirane
CID 176603687
3-(Cyclohexylidenemethoxymethyl)-3-methylthiolane
CID 176603850
3-(Cyclohexylidenemethoxymethyl)-3-methylthiane
CID 176603952

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylidenemethoxymethyl)-3-ethylthietane?
The IUPAC name of 3-(cyclohexylidenemethoxymethyl)-3-ethylthietane (CID 176605272) is 3-(cyclohexylidenemethoxymethyl)-3-ethylthietane.
What is the SMILES notation for 3-(cyclohexylidenemethoxymethyl)-3-ethylthietane?
The canonical SMILES for 3-(cyclohexylidenemethoxymethyl)-3-ethylthietane is CCC1(COC=C2CCCCC2)CSC1.
What is the InChIKey of 3-(cyclohexylidenemethoxymethyl)-3-ethylthietane?
The InChIKey is ZWJJHYQCOMYNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22OS/c1-2-13(10-15-11-13)9-14-8-12-6-4-3-5-7-12/h8H,2-7,9-11H2,1H3.
What are the key properties of 3-(cyclohexylidenemethoxymethyl)-3-ethylthietane?
3-(cyclohexylidenemethoxymethyl)-3-ethylthietane has a molecular weight of 226.38 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylidenemethoxymethyl)-3-ethylthietane is sourced from PubChem (CID 176605272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).