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

C13H22O5S2 — CID 176603699

IUPAC2-(cyclopentylidenemethoxymethyl)-2-ethyl-1,4-dithiane 1,1,4,4-tetraoxide
SMILESCCC1(COC=C2CCCC2)CS(=O)(=O)CCS1(=O)=O
InChIInChI=1S/C13H22O5S2/c1-2-13(10-18-9-12-5-3-4-6-12)11-19(14,15)7-8-20(13,16)17/h9H,2-8,10-11H2,1H3
InChIKeyAVWCKBPXJRHQDH-UHFFFAOYSA-N
MW322.45 g/mol
LogP1.45
Rot. Bonds4

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

2-(cyclopentylidenemethoxymethyl)-2-ethyl-1,4-dithiane 1,1,4,4-tetraoxide (PubChem CID 176603699) has the molecular formula C13H22O5S2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 2-(cyclopentylidenemethoxymethyl)-2-ethyl-1,4-dithiane 1,1,4,4-tetraoxide.

Molecular Properties

Compound Name2-(cyclopentylidenemethoxymethyl)-2-ethyl-1,4-dithiane 1,1,4,4-tetraoxide
PubChem CID176603699
Molecular FormulaC13H22O5S2
Molecular Weight322.45 g/mol
Exact Mass322.09
IUPAC Name2-(cyclopentylidenemethoxymethyl)-2-ethyl-1,4-dithiane 1,1,4,4-tetraoxide
SMILESCCC1(COC=C2CCCC2)CS(=O)(=O)CCS1(=O)=O
InChIInChI=1S/C13H22O5S2/c1-2-13(10-18-9-12-5-3-4-6-12)11-19(14,15)7-8-20(13,16)17/h9H,2-8,10-11H2,1H3
InChIKeyAVWCKBPXJRHQDH-UHFFFAOYSA-N
XLogP1.45
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(Cyclopentylidenemethoxy)ethyl]-2-methylthiirane 1,1-dioxide
CID 176602931
2-Ethyl-2-(2-methylprop-1-enoxymethyl)-1,4-dithiane 1,1,4,4-tetraoxide
CID 176602988
4-[2-(Cyclopentylidenemethoxy)ethyl]-4-methylthiane 1,1-dioxide
CID 176603101
4-(Cyclopentylidenemethoxymethyl)thiane 1,1-dioxide
CID 176603172
2-[2-(Cyclohexylidenemethoxy)ethyl]-2-methyl-1,4-dithiane 1,4-dioxide
CID 176603185
2-[2-(Cyclopentylidenemethoxy)ethyl]-2-methyl-1,4-dithiane 1,4-dioxide
CID 176603226
3-(Cyclopentylidenemethoxymethyl)-3-methylthiane 1,1-dioxide
CID 176603237
2-[2-(Cyclopentylidenemethoxy)ethyl]-1,4-dithiane 1,4-dioxide
CID 176603245
4-(Cyclopentylidenemethoxymethyl)-4-methylthiane 1,1-dioxide
CID 176603248
2-(Cyclopentylidenemethoxymethyl)-2-ethyl-1,4-dithiane
CID 176603376
2-[2-(Cyclopentylidenemethoxy)ethyl]-2-methyl-1,4-dithiane
CID 176603396
2-[1-(Cyclopentylidenemethoxy)ethyl]-1,4-dithiane 1,4-dioxide
CID 176603449

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylidenemethoxymethyl)-2-ethyl-1,4-dithiane 1,1,4,4-tetraoxide?
The IUPAC name of 2-(cyclopentylidenemethoxymethyl)-2-ethyl-1,4-dithiane 1,1,4,4-tetraoxide (CID 176603699) is 2-(cyclopentylidenemethoxymethyl)-2-ethyl-1,4-dithiane 1,1,4,4-tetraoxide.
What is the SMILES notation for 2-(cyclopentylidenemethoxymethyl)-2-ethyl-1,4-dithiane 1,1,4,4-tetraoxide?
The canonical SMILES for 2-(cyclopentylidenemethoxymethyl)-2-ethyl-1,4-dithiane 1,1,4,4-tetraoxide is CCC1(COC=C2CCCC2)CS(=O)(=O)CCS1(=O)=O.
What is the InChIKey of 2-(cyclopentylidenemethoxymethyl)-2-ethyl-1,4-dithiane 1,1,4,4-tetraoxide?
The InChIKey is AVWCKBPXJRHQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5S2/c1-2-13(10-18-9-12-5-3-4-6-12)11-19(14,15)7-8-20(13,16)17/h9H,2-8,10-11H2,1H3.
What are the key properties of 2-(cyclopentylidenemethoxymethyl)-2-ethyl-1,4-dithiane 1,1,4,4-tetraoxide?
2-(cyclopentylidenemethoxymethyl)-2-ethyl-1,4-dithiane 1,1,4,4-tetraoxide has a molecular weight of 322.45 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylidenemethoxymethyl)-2-ethyl-1,4-dithiane 1,1,4,4-tetraoxide is sourced from PubChem (CID 176603699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).