2-(cyclopentylidenemethoxymethyl)thiepane

C13H22OS — CID 176603893

IUPAC2-(cyclopentylidenemethoxymethyl)thiepane
SMILESC(OCC1CCCCCS1)=C1CCCC1
InChIInChI=1S/C13H22OS/c1-2-8-13(15-9-5-1)11-14-10-12-6-3-4-7-12/h10,13H,1-9,11H2
InChIKeyQYNJHVWASKEWQI-UHFFFAOYSA-N
MW226.38 g/mol
LogP4.14
Rot. Bonds3

About 2-(cyclopentylidenemethoxymethyl)thiepane

2-(cyclopentylidenemethoxymethyl)thiepane (PubChem CID 176603893) has the molecular formula C13H22OS and a molecular weight of 226.38 g/mol. Its IUPAC name is 2-(cyclopentylidenemethoxymethyl)thiepane.

Molecular Properties

Compound Name2-(cyclopentylidenemethoxymethyl)thiepane
PubChem CID176603893
Molecular FormulaC13H22OS
Molecular Weight226.38 g/mol
Exact Mass226.14
IUPAC Name2-(cyclopentylidenemethoxymethyl)thiepane
SMILESC(OCC1CCCCCS1)=C1CCCC1
InChIInChI=1S/C13H22OS/c1-2-8-13(15-9-5-1)11-14-10-12-6-3-4-7-12/h10,13H,1-9,11H2
InChIKeyQYNJHVWASKEWQI-UHFFFAOYSA-N
XLogP4.14
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 ≤ 54.14
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-[1-(Cyclopentylidenemethoxy)ethyl]thiepane
CID 176603207
2-[2-(Cyclopentylidenemethoxy)ethyl]thiolane
CID 176603323
3-[2-(Cyclopentylidenemethoxy)ethyl]thiepane
CID 176603342
2-[3-(Cyclopentylidenemethoxy)propyl]thiolane
CID 176603378
4-[3-(Cyclopentylidenemethoxy)propyl]-4-ethylthiepane
CID 176603519
2-(Cyclopentylidenemethoxymethyl)thiepane 1,1-dioxide
CID 176603864
2-[2-(Cyclopentylidenemethoxy)ethyl]thiane
CID 176603927
2-[3-(Cyclohexylidenemethoxy)propyl]thiolane
CID 176603999
2-(2-Methylprop-1-enoxymethyl)thiepane
CID 176604063
2-(Cyclopentylidenemethoxymethyl)thiocane
CID 176604145
3-[3-(Cyclopentylidenemethoxy)propyl]thiepane
CID 176604173
2-[3-(Cyclopentylidenemethoxy)propyl]thiane
CID 176604310

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylidenemethoxymethyl)thiepane?
The IUPAC name of 2-(cyclopentylidenemethoxymethyl)thiepane (CID 176603893) is 2-(cyclopentylidenemethoxymethyl)thiepane.
What is the SMILES notation for 2-(cyclopentylidenemethoxymethyl)thiepane?
The canonical SMILES for 2-(cyclopentylidenemethoxymethyl)thiepane is C(OCC1CCCCCS1)=C1CCCC1.
What is the InChIKey of 2-(cyclopentylidenemethoxymethyl)thiepane?
The InChIKey is QYNJHVWASKEWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22OS/c1-2-8-13(15-9-5-1)11-14-10-12-6-3-4-7-12/h10,13H,1-9,11H2.
What are the key properties of 2-(cyclopentylidenemethoxymethyl)thiepane?
2-(cyclopentylidenemethoxymethyl)thiepane has a molecular weight of 226.38 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylidenemethoxymethyl)thiepane is sourced from PubChem (CID 176603893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).