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

C14H24O5S2 — CID 176604727

IUPAC2-(cyclohexylidenemethoxymethyl)-2-ethyl-1,4-dithiane 1,1,4,4-tetraoxide
SMILESCCC1(COC=C2CCCCC2)CS(=O)(=O)CCS1(=O)=O
InChIInChI=1S/C14H24O5S2/c1-2-14(11-19-10-13-6-4-3-5-7-13)12-20(15,16)8-9-21(14,17)18/h10H,2-9,11-12H2,1H3
InChIKeyXQKZENJMCHJWQV-UHFFFAOYSA-N
MW336.48 g/mol
LogP1.84
Rot. Bonds4

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

2-(cyclohexylidenemethoxymethyl)-2-ethyl-1,4-dithiane 1,1,4,4-tetraoxide (PubChem CID 176604727) has the molecular formula C14H24O5S2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 2-(cyclohexylidenemethoxymethyl)-2-ethyl-1,4-dithiane 1,1,4,4-tetraoxide.

Molecular Properties

Compound Name2-(cyclohexylidenemethoxymethyl)-2-ethyl-1,4-dithiane 1,1,4,4-tetraoxide
PubChem CID176604727
Molecular FormulaC14H24O5S2
Molecular Weight336.48 g/mol
Exact Mass336.11
IUPAC Name2-(cyclohexylidenemethoxymethyl)-2-ethyl-1,4-dithiane 1,1,4,4-tetraoxide
SMILESCCC1(COC=C2CCCCC2)CS(=O)(=O)CCS1(=O)=O
InChIInChI=1S/C14H24O5S2/c1-2-14(11-19-10-13-6-4-3-5-7-13)12-20(15,16)8-9-21(14,17)18/h10H,2-9,11-12H2,1H3
InChIKeyXQKZENJMCHJWQV-UHFFFAOYSA-N
XLogP1.84
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 51.84
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-(cyclopentylidenemethoxymethyl)-2-ethylthiane 1,1-dioxide
CID 176603682
3-(cyclopentylidenemethoxymethyl)-3-ethylthietane 1,1-dioxide
CID 176603703
2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiolane 1,1-dioxide
CID 176604653
2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiocane 1,1-dioxide
CID 176604257
2-(cyclopentylidenemethoxymethyl)-2-methylthiocane 1,1-dioxide
CID 176604994
4-(cyclopentylidenemethoxymethyl)-4-methylthiane 1,1-dioxide
CID 176603248
3-[3-(cyclohexylidenemethoxy)propyl]-3-ethylthiolane 1,1-dioxide
CID 176603077
3-[3-(cyclohexylidenemethoxy)propyl]-3-ethylthietane 1,1-dioxide
CID 176604138
2-[2-(cyclohexylidenemethoxy)ethyl]-2-methylthiirane 1,1-dioxide
CID 176605037
2-(cyclopentylidenemethoxymethyl)-2-ethyloxepane
CID 176602930
2-(cyclopentylidenemethoxymethyl)-2-methylthiocane 1-oxide
CID 176604961
2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiane 1,1-dioxide
CID 176603372

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylidenemethoxymethyl)-2-ethyl-1,4-dithiane 1,1,4,4-tetraoxide?
The IUPAC name of 2-(cyclohexylidenemethoxymethyl)-2-ethyl-1,4-dithiane 1,1,4,4-tetraoxide (CID 176604727) is 2-(cyclohexylidenemethoxymethyl)-2-ethyl-1,4-dithiane 1,1,4,4-tetraoxide.
What is the SMILES notation for 2-(cyclohexylidenemethoxymethyl)-2-ethyl-1,4-dithiane 1,1,4,4-tetraoxide?
The canonical SMILES for 2-(cyclohexylidenemethoxymethyl)-2-ethyl-1,4-dithiane 1,1,4,4-tetraoxide is CCC1(COC=C2CCCCC2)CS(=O)(=O)CCS1(=O)=O.
What is the InChIKey of 2-(cyclohexylidenemethoxymethyl)-2-ethyl-1,4-dithiane 1,1,4,4-tetraoxide?
The InChIKey is XQKZENJMCHJWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O5S2/c1-2-14(11-19-10-13-6-4-3-5-7-13)12-20(15,16)8-9-21(14,17)18/h10H,2-9,11-12H2,1H3.
What are the key properties of 2-(cyclohexylidenemethoxymethyl)-2-ethyl-1,4-dithiane 1,1,4,4-tetraoxide?
2-(cyclohexylidenemethoxymethyl)-2-ethyl-1,4-dithiane 1,1,4,4-tetraoxide has a molecular weight of 336.48 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylidenemethoxymethyl)-2-ethyl-1,4-dithiane 1,1,4,4-tetraoxide is sourced from PubChem (CID 176604727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).