3-(cyclohexylidenemethoxymethyl)-3-methylthiolane

C13H22OS — CID 176603850

IUPAC3-(cyclohexylidenemethoxymethyl)-3-methylthiolane
SMILESCC1(COC=C2CCCCC2)CCSC1
InChIInChI=1S/C13H22OS/c1-13(7-8-15-11-13)10-14-9-12-5-3-2-4-6-12/h9H,2-8,10-11H2,1H3
InChIKeyZCNWMBOKZSDLPH-UHFFFAOYSA-N
MW226.38 g/mol
LogP3.99
Rot. Bonds3

About 3-(cyclohexylidenemethoxymethyl)-3-methylthiolane

3-(cyclohexylidenemethoxymethyl)-3-methylthiolane (PubChem CID 176603850) has the molecular formula C13H22OS and a molecular weight of 226.38 g/mol. Its IUPAC name is 3-(cyclohexylidenemethoxymethyl)-3-methylthiolane.

Molecular Properties

Compound Name3-(cyclohexylidenemethoxymethyl)-3-methylthiolane
PubChem CID176603850
Molecular FormulaC13H22OS
Molecular Weight226.38 g/mol
Exact Mass226.14
IUPAC Name3-(cyclohexylidenemethoxymethyl)-3-methylthiolane
SMILESCC1(COC=C2CCCCC2)CCSC1
InChIInChI=1S/C13H22OS/c1-13(7-8-15-11-13)10-14-9-12-5-3-2-4-6-12/h9H,2-8,10-11H2,1H3
InChIKeyZCNWMBOKZSDLPH-UHFFFAOYSA-N
XLogP3.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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

3-(Cyclohexylidenemethoxymethyl)-3-ethylthiolane 1,1-dioxide
CID 176602925
2-[2-(Cyclohexylidenemethoxy)ethyl]-2-methylthiolane
CID 176602956
3-[2-(Cyclohexylidenemethoxy)ethyl]-3-methylthiolane 1,1-dioxide
CID 176602963
2-[1-(Cyclohexylidenemethoxy)ethyl]thiolane
CID 176603034
4-[2-(Cyclohexylidenemethoxy)ethyl]-4-methylthiane
CID 176603064
3-[2-(Cyclohexylidenemethoxy)ethyl]thiolane
CID 176603151
3-[3-(Cyclohexylidenemethoxy)propyl]-3-ethylthiolane
CID 176603177
3-Methyl-3-(2-methylprop-1-enoxymethyl)thiolane
CID 176603213
3-[2-(Cyclohexylidenemethoxy)ethyl]-3-methylthiolane 1-oxide
CID 176603216
3-(Cyclohexylidenemethoxymethyl)-3-ethylthiolane
CID 176603399
2-[2-(Cyclohexylidenemethoxy)ethyl]-2-methylthiirane
CID 176603466
2-(Cyclohexylidenemethoxymethyl)-2-ethylthiirane
CID 176603687

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylidenemethoxymethyl)-3-methylthiolane?
The IUPAC name of 3-(cyclohexylidenemethoxymethyl)-3-methylthiolane (CID 176603850) is 3-(cyclohexylidenemethoxymethyl)-3-methylthiolane.
What is the SMILES notation for 3-(cyclohexylidenemethoxymethyl)-3-methylthiolane?
The canonical SMILES for 3-(cyclohexylidenemethoxymethyl)-3-methylthiolane is CC1(COC=C2CCCCC2)CCSC1.
What is the InChIKey of 3-(cyclohexylidenemethoxymethyl)-3-methylthiolane?
The InChIKey is ZCNWMBOKZSDLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22OS/c1-13(7-8-15-11-13)10-14-9-12-5-3-2-4-6-12/h9H,2-8,10-11H2,1H3.
What are the key properties of 3-(cyclohexylidenemethoxymethyl)-3-methylthiolane?
3-(cyclohexylidenemethoxymethyl)-3-methylthiolane has a molecular weight of 226.38 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylidenemethoxymethyl)-3-methylthiolane is sourced from PubChem (CID 176603850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).