4-[2-(cyclopentylidenemethoxy)ethyl]thiane

C13H22OS — CID 176603516

IUPAC4-[2-(cyclopentylidenemethoxy)ethyl]thiane
SMILESC(OCCC1CCSCC1)=C1CCCC1
InChIInChI=1S/C13H22OS/c1-2-4-13(3-1)11-14-8-5-12-6-9-15-10-7-12/h11-12H,1-10H2
InChIKeyNABJEXKTTQYRBT-UHFFFAOYSA-N
MW226.38 g/mol
LogP3.99
Rot. Bonds4

About 4-[2-(cyclopentylidenemethoxy)ethyl]thiane

4-[2-(cyclopentylidenemethoxy)ethyl]thiane (PubChem CID 176603516) has the molecular formula C13H22OS and a molecular weight of 226.38 g/mol. Its IUPAC name is 4-[2-(cyclopentylidenemethoxy)ethyl]thiane.

Molecular Properties

Compound Name4-[2-(cyclopentylidenemethoxy)ethyl]thiane
PubChem CID176603516
Molecular FormulaC13H22OS
Molecular Weight226.38 g/mol
Exact Mass226.14
IUPAC Name4-[2-(cyclopentylidenemethoxy)ethyl]thiane
SMILESC(OCCC1CCSCC1)=C1CCCC1
InChIInChI=1S/C13H22OS/c1-2-4-13(3-1)11-14-8-5-12-6-9-15-10-7-12/h11-12H,1-10H2
InChIKeyNABJEXKTTQYRBT-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
4-(2-Methylprop-1-enoxymethyl)thiane
CID 176602946
2-(Cyclopentylidenemethoxymethyl)-2-methyl-1,4-dithiane
CID 176602957
4-[2-(2-Methylprop-1-enoxy)ethyl]thiane
CID 176603065
3-[2-(Cyclohexylidenemethoxy)ethyl]thiolane
CID 176603151
4-(Cyclopentylidenemethoxymethyl)thiane 1,1-dioxide
CID 176603172
4-(Cyclopentylidenemethoxymethyl)thiane
CID 176603291
2-(Cyclopentylidenemethoxymethyl)-2-ethyl-1,4-dithiane
CID 176603376
2-[2-(Cyclopentylidenemethoxy)ethyl]-2-methyl-1,4-dithiane
CID 176603396
4-[3-(Cyclopentylidenemethoxy)propyl]thiane 1-oxide
CID 176603523
3-(Cyclopentylidenemethoxymethyl)thiane 1-oxide
CID 176603589

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopentylidenemethoxy)ethyl]thiane?
The IUPAC name of 4-[2-(cyclopentylidenemethoxy)ethyl]thiane (CID 176603516) is 4-[2-(cyclopentylidenemethoxy)ethyl]thiane.
What is the SMILES notation for 4-[2-(cyclopentylidenemethoxy)ethyl]thiane?
The canonical SMILES for 4-[2-(cyclopentylidenemethoxy)ethyl]thiane is C(OCCC1CCSCC1)=C1CCCC1.
What is the InChIKey of 4-[2-(cyclopentylidenemethoxy)ethyl]thiane?
The InChIKey is NABJEXKTTQYRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22OS/c1-2-4-13(3-1)11-14-8-5-12-6-9-15-10-7-12/h11-12H,1-10H2.
What are the key properties of 4-[2-(cyclopentylidenemethoxy)ethyl]thiane?
4-[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 4-[2-(cyclopentylidenemethoxy)ethyl]thiane is sourced from PubChem (CID 176603516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).