3-[3-(cyclohexylidenemethoxy)propyl]thietane

C13H22OS — CID 176603362

IUPAC3-[3-(cyclohexylidenemethoxy)propyl]thietane
SMILESC(OCCCC1CSC1)=C1CCCCC1
InChIInChI=1S/C13H22OS/c1-2-5-12(6-3-1)9-14-8-4-7-13-10-15-11-13/h9,13H,1-8,10-11H2
InChIKeyKXDSWELYFZAGGH-UHFFFAOYSA-N
MW226.38 g/mol
LogP3.99
Rot. Bonds5

About 3-[3-(cyclohexylidenemethoxy)propyl]thietane

3-[3-(cyclohexylidenemethoxy)propyl]thietane (PubChem CID 176603362) has the molecular formula C13H22OS and a molecular weight of 226.38 g/mol. Its IUPAC name is 3-[3-(cyclohexylidenemethoxy)propyl]thietane.

Molecular Properties

Compound Name3-[3-(cyclohexylidenemethoxy)propyl]thietane
PubChem CID176603362
Molecular FormulaC13H22OS
Molecular Weight226.38 g/mol
Exact Mass226.14
IUPAC Name3-[3-(cyclohexylidenemethoxy)propyl]thietane
SMILESC(OCCCC1CSC1)=C1CCCCC1
InChIInChI=1S/C13H22OS/c1-2-5-12(6-3-1)9-14-8-4-7-13-10-15-11-13/h9,13H,1-8,10-11H2
InChIKeyKXDSWELYFZAGGH-UHFFFAOYSA-N
XLogP3.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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-[3-(Cyclohexylidenemethoxy)propyl]thiolane
CID 176602921
3-[1-(Cyclohexylidenemethoxy)ethyl]thietane
CID 176603095
3-[2-(Cyclohexylidenemethoxy)ethyl]thiolane
CID 176603151
3-[2-(Cyclohexylidenemethoxy)ethyl]thietane
CID 176603629
3-[2-(Cyclohexylidenemethoxy)ethyl]-3-methylthietane
CID 176604102
4-[2-(Cyclohexylidenemethoxy)ethyl]thiane
CID 176604200
3-[3-(2-Methylprop-1-enoxy)propyl]thietane
CID 176604248
3-(Cyclohexylidenemethoxymethyl)thiolane
CID 176604326
3-[2-(Cyclohexylidenemethoxy)ethyl]thiane
CID 176604385
3-[2-(Cyclohexylidenemethoxy)ethyl]thietane 1-oxide
CID 176604423
4-[3-(Cyclohexylidenemethoxy)propyl]thiane
CID 176604448
3-[3-(Cyclohexylidenemethoxy)propyl]-3-ethylthietane
CID 176604506

Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclohexylidenemethoxy)propyl]thietane?
The IUPAC name of 3-[3-(cyclohexylidenemethoxy)propyl]thietane (CID 176603362) is 3-[3-(cyclohexylidenemethoxy)propyl]thietane.
What is the SMILES notation for 3-[3-(cyclohexylidenemethoxy)propyl]thietane?
The canonical SMILES for 3-[3-(cyclohexylidenemethoxy)propyl]thietane is C(OCCCC1CSC1)=C1CCCCC1.
What is the InChIKey of 3-[3-(cyclohexylidenemethoxy)propyl]thietane?
The InChIKey is KXDSWELYFZAGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22OS/c1-2-5-12(6-3-1)9-14-8-4-7-13-10-15-11-13/h9,13H,1-8,10-11H2.
What are the key properties of 3-[3-(cyclohexylidenemethoxy)propyl]thietane?
3-[3-(cyclohexylidenemethoxy)propyl]thietane has a molecular weight of 226.38 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclohexylidenemethoxy)propyl]thietane is sourced from PubChem (CID 176603362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).