2-(cyclopentylidenemethoxymethyl)-2-ethyl-1,4-dithiane

C13H22OS2 — CID 176603376

IUPAC2-(cyclopentylidenemethoxymethyl)-2-ethyl-1,4-dithiane
SMILESCCC1(COC=C2CCCC2)CSCCS1
InChIInChI=1S/C13H22OS2/c1-2-13(11-15-7-8-16-13)10-14-9-12-5-3-4-6-12/h9H,2-8,10-11H2,1H3
InChIKeyKKXNOBAKJKUXSJ-UHFFFAOYSA-N
MW258.45 g/mol
LogP4.09
Rot. Bonds4

About 2-(cyclopentylidenemethoxymethyl)-2-ethyl-1,4-dithiane

2-(cyclopentylidenemethoxymethyl)-2-ethyl-1,4-dithiane (PubChem CID 176603376) has the molecular formula C13H22OS2 and a molecular weight of 258.45 g/mol. Its IUPAC name is 2-(cyclopentylidenemethoxymethyl)-2-ethyl-1,4-dithiane.

Molecular Properties

Compound Name2-(cyclopentylidenemethoxymethyl)-2-ethyl-1,4-dithiane
PubChem CID176603376
Molecular FormulaC13H22OS2
Molecular Weight258.45 g/mol
Exact Mass258.11
IUPAC Name2-(cyclopentylidenemethoxymethyl)-2-ethyl-1,4-dithiane
SMILESCCC1(COC=C2CCCC2)CSCCS1
InChIInChI=1S/C13H22OS2/c1-2-13(11-15-7-8-16-13)10-14-9-12-5-3-4-6-12/h9H,2-8,10-11H2,1H3
InChIKeyKKXNOBAKJKUXSJ-UHFFFAOYSA-N
XLogP4.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.45
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-(Cyclopentylidenemethoxymethyl)-2-methyl-1,4-dithiane
CID 176602957
2-[2-(Cyclohexylidenemethoxy)ethyl]-1,4-dithiane
CID 176603107
2-[2-(Cyclopentylidenemethoxy)ethyl]-2-methyl-1,4-dithiane 1,4-dioxide
CID 176603226
2-[2-(Cyclopentylidenemethoxy)ethyl]-1,4-dithiane 1,4-dioxide
CID 176603245
4-(Cyclopentylidenemethoxymethyl)thiane
CID 176603291
2-[2-(Cyclopentylidenemethoxy)ethyl]-2-methyl-1,4-dithiane
CID 176603396
2-(Cyclopentylidenemethoxymethyl)-1,4-dithiane 1,4-dioxide
CID 176603509
4-[2-(Cyclopentylidenemethoxy)ethyl]thiane
CID 176603516
2-Ethyl-2-(2-methylprop-1-enoxymethyl)-1,4-dithiane
CID 176603531
2-(Cyclopentylidenemethoxymethyl)-2-ethylthiirane
CID 176603545
2-[3-(Cyclopentylidenemethoxy)propyl]-2-ethyl-1,4-dithiane
CID 176603667
2-(Cyclopentylidenemethoxymethyl)-2-ethyl-1,4-dithiane 1,1,4,4-tetraoxide
CID 176603699

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylidenemethoxymethyl)-2-ethyl-1,4-dithiane?
The IUPAC name of 2-(cyclopentylidenemethoxymethyl)-2-ethyl-1,4-dithiane (CID 176603376) is 2-(cyclopentylidenemethoxymethyl)-2-ethyl-1,4-dithiane.
What is the SMILES notation for 2-(cyclopentylidenemethoxymethyl)-2-ethyl-1,4-dithiane?
The canonical SMILES for 2-(cyclopentylidenemethoxymethyl)-2-ethyl-1,4-dithiane is CCC1(COC=C2CCCC2)CSCCS1.
What is the InChIKey of 2-(cyclopentylidenemethoxymethyl)-2-ethyl-1,4-dithiane?
The InChIKey is KKXNOBAKJKUXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22OS2/c1-2-13(11-15-7-8-16-13)10-14-9-12-5-3-4-6-12/h9H,2-8,10-11H2,1H3.
What are the key properties of 2-(cyclopentylidenemethoxymethyl)-2-ethyl-1,4-dithiane?
2-(cyclopentylidenemethoxymethyl)-2-ethyl-1,4-dithiane has a molecular weight of 258.45 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylidenemethoxymethyl)-2-ethyl-1,4-dithiane is sourced from PubChem (CID 176603376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).