3-[2-(cyclohexylidenemethoxy)ethyl]thietane

C12H20OS — CID 176603629

IUPAC3-[2-(cyclohexylidenemethoxy)ethyl]thietane
SMILESC(OCCC1CSC1)=C1CCCCC1
InChIInChI=1S/C12H20OS/c1-2-4-11(5-3-1)8-13-7-6-12-9-14-10-12/h8,12H,1-7,9-10H2
InChIKeyJRSVCQFIGFEQJQ-UHFFFAOYSA-N
MW212.36 g/mol
LogP3.60
Rot. Bonds4

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

3-[2-(cyclohexylidenemethoxy)ethyl]thietane (PubChem CID 176603629) has the molecular formula C12H20OS and a molecular weight of 212.36 g/mol. Its IUPAC name is 3-[2-(cyclohexylidenemethoxy)ethyl]thietane.

Molecular Properties

Compound Name3-[2-(cyclohexylidenemethoxy)ethyl]thietane
PubChem CID176603629
Molecular FormulaC12H20OS
Molecular Weight212.36 g/mol
Exact Mass212.12
IUPAC Name3-[2-(cyclohexylidenemethoxy)ethyl]thietane
SMILESC(OCCC1CSC1)=C1CCCCC1
InChIInChI=1S/C12H20OS/c1-2-4-11(5-3-1)8-13-7-6-12-9-14-10-12/h8,12H,1-7,9-10H2
InChIKeyJRSVCQFIGFEQJQ-UHFFFAOYSA-N
XLogP3.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 53.60
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-[1-(Cyclohexylidenemethoxy)ethyl]thietane
CID 176603095
3-[2-(Cyclohexylidenemethoxy)ethyl]thiolane
CID 176603151
3-[3-(Cyclohexylidenemethoxy)propyl]thietane
CID 176603362
2-[2-(Cyclohexylidenemethoxy)ethyl]thiirane
CID 176603366
2-[2-(Cyclohexylidenemethoxy)ethyl]-2-methylthiirane
CID 176603466
2-(Cyclohexylidenemethoxymethyl)-2-ethylthiirane
CID 176603687
3-[2-(Cyclohexylidenemethoxy)ethyl]thietane 1,1-dioxide
CID 176604024
3-[2-(Cyclohexylidenemethoxy)ethyl]-3-methylthietane
CID 176604102
4-[2-(Cyclohexylidenemethoxy)ethyl]thiane
CID 176604200
3-(Cyclohexylidenemethoxymethyl)thietane 1-oxide
CID 176604241
3-(Cyclohexylidenemethoxymethyl)thiolane
CID 176604326
3-[2-(Cyclohexylidenemethoxy)ethyl]thietane 1-oxide
CID 176604423

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexylidenemethoxy)ethyl]thietane?
The IUPAC name of 3-[2-(cyclohexylidenemethoxy)ethyl]thietane (CID 176603629) is 3-[2-(cyclohexylidenemethoxy)ethyl]thietane.
What is the SMILES notation for 3-[2-(cyclohexylidenemethoxy)ethyl]thietane?
The canonical SMILES for 3-[2-(cyclohexylidenemethoxy)ethyl]thietane is C(OCCC1CSC1)=C1CCCCC1.
What is the InChIKey of 3-[2-(cyclohexylidenemethoxy)ethyl]thietane?
The InChIKey is JRSVCQFIGFEQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20OS/c1-2-4-11(5-3-1)8-13-7-6-12-9-14-10-12/h8,12H,1-7,9-10H2.
What are the key properties of 3-[2-(cyclohexylidenemethoxy)ethyl]thietane?
3-[2-(cyclohexylidenemethoxy)ethyl]thietane has a molecular weight of 212.36 g/mol, XLogP of 3.60, 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]thietane is sourced from PubChem (CID 176603629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).