3-[2-(cyclopentylidenemethoxy)ethyl]thiane

C13H22OS — CID 176604124

IUPAC3-[2-(cyclopentylidenemethoxy)ethyl]thiane
SMILESC(OCCC1CCCSC1)=C1CCCC1
InChIInChI=1S/C13H22OS/c1-2-5-12(4-1)10-14-8-7-13-6-3-9-15-11-13/h10,13H,1-9,11H2
InChIKeyHSZSNCMGNNKSDQ-UHFFFAOYSA-N
MW226.38 g/mol
LogP3.99
Rot. Bonds4

About 3-[2-(cyclopentylidenemethoxy)ethyl]thiane

3-[2-(cyclopentylidenemethoxy)ethyl]thiane (PubChem CID 176604124) has the molecular formula C13H22OS and a molecular weight of 226.38 g/mol. Its IUPAC name is 3-[2-(cyclopentylidenemethoxy)ethyl]thiane.

Molecular Properties

Compound Name3-[2-(cyclopentylidenemethoxy)ethyl]thiane
PubChem CID176604124
Molecular FormulaC13H22OS
Molecular Weight226.38 g/mol
Exact Mass226.14
IUPAC Name3-[2-(cyclopentylidenemethoxy)ethyl]thiane
SMILESC(OCCC1CCCSC1)=C1CCCC1
InChIInChI=1S/C13H22OS/c1-2-5-12(4-1)10-14-8-7-13-6-3-9-15-11-13/h10,13H,1-9,11H2
InChIKeyHSZSNCMGNNKSDQ-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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Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclopentylidenemethoxy)ethyl]thiane?
The IUPAC name of 3-[2-(cyclopentylidenemethoxy)ethyl]thiane (CID 176604124) is 3-[2-(cyclopentylidenemethoxy)ethyl]thiane.
What is the SMILES notation for 3-[2-(cyclopentylidenemethoxy)ethyl]thiane?
The canonical SMILES for 3-[2-(cyclopentylidenemethoxy)ethyl]thiane is C(OCCC1CCCSC1)=C1CCCC1.
What is the InChIKey of 3-[2-(cyclopentylidenemethoxy)ethyl]thiane?
The InChIKey is HSZSNCMGNNKSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22OS/c1-2-5-12(4-1)10-14-8-7-13-6-3-9-15-11-13/h10,13H,1-9,11H2.
What are the key properties of 3-[2-(cyclopentylidenemethoxy)ethyl]thiane?
3-[2-(cyclopentylidenemethoxy)ethyl]thiane 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-(cyclopentylidenemethoxy)ethyl]thiane is sourced from PubChem (CID 176604124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).