2-[1-(cyclohexylidenemethoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide

C13H22O5S2 — CID 176603321

IUPAC2-[1-(cyclohexylidenemethoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide
SMILESCC(OC=C1CCCCC1)C1CS(=O)(=O)CCS1(=O)=O
InChIInChI=1S/C13H22O5S2/c1-11(18-9-12-5-3-2-4-6-12)13-10-19(14,15)7-8-20(13,16)17/h9,11,13H,2-8,10H2,1H3
InChIKeyPENVAWACCFXXQM-UHFFFAOYSA-N
MW322.45 g/mol
LogP1.45
Rot. Bonds3

About 2-[1-(cyclohexylidenemethoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide

2-[1-(cyclohexylidenemethoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide (PubChem CID 176603321) has the molecular formula C13H22O5S2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 2-[1-(cyclohexylidenemethoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide.

Molecular Properties

Compound Name2-[1-(cyclohexylidenemethoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide
PubChem CID176603321
Molecular FormulaC13H22O5S2
Molecular Weight322.45 g/mol
Exact Mass322.09
IUPAC Name2-[1-(cyclohexylidenemethoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide
SMILESCC(OC=C1CCCCC1)C1CS(=O)(=O)CCS1(=O)=O
InChIInChI=1S/C13H22O5S2/c1-11(18-9-12-5-3-2-4-6-12)13-10-19(14,15)7-8-20(13,16)17/h9,11,13H,2-8,10H2,1H3
InChIKeyPENVAWACCFXXQM-UHFFFAOYSA-N
XLogP1.45
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
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-[1-(Cyclohexylidenemethoxy)ethyl]thiane 1-oxide
CID 176602954
2-[1-(Cyclohexylidenemethoxy)ethyl]thiane 1,1-dioxide
CID 176603009
4-[1-(Cyclohexylidenemethoxy)ethyl]thiane 1-oxide
CID 176603063
2-[2-(Cyclohexylidenemethoxy)ethyl]-2-methyl-1,4-dithiane 1,4-dioxide
CID 176603185
2-(Cyclohexylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,4-dioxide
CID 176603305
2-(Cyclohexylidenemethoxymethyl)-1,4-dithiane 1,4-dioxide
CID 176603415
2-[1-(Cyclopentylidenemethoxy)ethyl]-1,4-dithiane 1,4-dioxide
CID 176603449
2-(Cyclohexylidenemethoxymethyl)-2-ethyl-1,4-dithiane 1,4-dioxide
CID 176603470
2-(Cyclopentylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,1,4,4-tetraoxide
CID 176603631
2-[1-(Cyclohexylidenemethoxy)ethyl]-1,4-dithiane
CID 176603658
2-[1-(Cyclohexylidenemethoxy)ethyl]thiirane 1,1-dioxide
CID 176603784
4-[1-(Cyclohexylidenemethoxy)ethyl]thiane 1,1-dioxide
CID 176603854

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclohexylidenemethoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide?
The IUPAC name of 2-[1-(cyclohexylidenemethoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide (CID 176603321) is 2-[1-(cyclohexylidenemethoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide.
What is the SMILES notation for 2-[1-(cyclohexylidenemethoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide?
The canonical SMILES for 2-[1-(cyclohexylidenemethoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide is CC(OC=C1CCCCC1)C1CS(=O)(=O)CCS1(=O)=O.
What is the InChIKey of 2-[1-(cyclohexylidenemethoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide?
The InChIKey is PENVAWACCFXXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5S2/c1-11(18-9-12-5-3-2-4-6-12)13-10-19(14,15)7-8-20(13,16)17/h9,11,13H,2-8,10H2,1H3.
What are the key properties of 2-[1-(cyclohexylidenemethoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide?
2-[1-(cyclohexylidenemethoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide has a molecular weight of 322.45 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclohexylidenemethoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide is sourced from PubChem (CID 176603321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).