3-[2-(cyclohexylidenemethoxy)ethyl]thiolane

C13H22OS — CID 176603151

IUPAC3-[2-(cyclohexylidenemethoxy)ethyl]thiolane
SMILESC(OCCC1CCSC1)=C1CCCCC1
InChIInChI=1S/C13H22OS/c1-2-4-12(5-3-1)10-14-8-6-13-7-9-15-11-13/h10,13H,1-9,11H2
InChIKeyQTZFDVFZLOKSJY-UHFFFAOYSA-N
MW226.38 g/mol
LogP3.99
Rot. Bonds4

About 3-[2-(cyclohexylidenemethoxy)ethyl]thiolane

3-[2-(cyclohexylidenemethoxy)ethyl]thiolane (PubChem CID 176603151) has the molecular formula C13H22OS and a molecular weight of 226.38 g/mol. Its IUPAC name is 3-[2-(cyclohexylidenemethoxy)ethyl]thiolane.

Molecular Properties

Compound Name3-[2-(cyclohexylidenemethoxy)ethyl]thiolane
PubChem CID176603151
Molecular FormulaC13H22OS
Molecular Weight226.38 g/mol
Exact Mass226.14
IUPAC Name3-[2-(cyclohexylidenemethoxy)ethyl]thiolane
SMILESC(OCCC1CCSC1)=C1CCCCC1
InChIInChI=1S/C13H22OS/c1-2-4-12(5-3-1)10-14-8-6-13-7-9-15-11-13/h10,13H,1-9,11H2
InChIKeyQTZFDVFZLOKSJY-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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,3a,4,5-tetrahydro-2H-thieno[2,3-c]pyran
CID 135325566
3-[3-(Cyclohexylidenemethoxy)propyl]thiolane
CID 176602921
2-[2-(Cyclohexylidenemethoxy)ethyl]-2-methylthiolane
CID 176602956
2-[1-(Cyclohexylidenemethoxy)ethyl]thiolane
CID 176603034
2-(Cyclopentylidenemethoxymethyl)-2-ethylthiolane
CID 176603139
3-[3-(Cyclohexylidenemethoxy)propyl]-3-ethylthiolane
CID 176603177
3-[1-(Cyclohexylidenemethoxy)ethyl]thiolane 1-oxide
CID 176603178
3-[2-(Cyclohexylidenemethoxy)ethyl]-3-methylthiolane 1-oxide
CID 176603216
2-[2-(Cyclohexylidenemethoxy)ethyl]-2-methylthiolane 1-oxide
CID 176603289
4-(Cyclopentylidenemethoxymethyl)thiane
CID 176603291
3-[3-(Cyclohexylidenemethoxy)propyl]thietane
CID 176603362
3-(Cyclohexylidenemethoxymethyl)-3-ethylthiolane
CID 176603399

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexylidenemethoxy)ethyl]thiolane?
The IUPAC name of 3-[2-(cyclohexylidenemethoxy)ethyl]thiolane (CID 176603151) is 3-[2-(cyclohexylidenemethoxy)ethyl]thiolane.
What is the SMILES notation for 3-[2-(cyclohexylidenemethoxy)ethyl]thiolane?
The canonical SMILES for 3-[2-(cyclohexylidenemethoxy)ethyl]thiolane is C(OCCC1CCSC1)=C1CCCCC1.
What is the InChIKey of 3-[2-(cyclohexylidenemethoxy)ethyl]thiolane?
The InChIKey is QTZFDVFZLOKSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22OS/c1-2-4-12(5-3-1)10-14-8-6-13-7-9-15-11-13/h10,13H,1-9,11H2.
What are the key properties of 3-[2-(cyclohexylidenemethoxy)ethyl]thiolane?
3-[2-(cyclohexylidenemethoxy)ethyl]thiolane 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-[2-(cyclohexylidenemethoxy)ethyl]thiolane is sourced from PubChem (CID 176603151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).