2-(cyclohexylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,4-dioxide

C13H22O3S2 — CID 176603305

IUPAC2-(cyclohexylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,4-dioxide
SMILESCC1(COC=C2CCCCC2)CS(=O)CCS1=O
InChIInChI=1S/C13H22O3S2/c1-13(11-17(14)7-8-18(13)15)10-16-9-12-5-3-2-4-6-12/h9H,2-8,10-11H2,1H3
InChIKeyXIYZBYAZIHZISI-UHFFFAOYSA-N
MW290.45 g/mol
LogP2.12
Rot. Bonds3

About 2-(cyclohexylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,4-dioxide

2-(cyclohexylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,4-dioxide (PubChem CID 176603305) has the molecular formula C13H22O3S2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 2-(cyclohexylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,4-dioxide.

Molecular Properties

Compound Name2-(cyclohexylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,4-dioxide
PubChem CID176603305
Molecular FormulaC13H22O3S2
Molecular Weight290.45 g/mol
Exact Mass290.10
IUPAC Name2-(cyclohexylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,4-dioxide
SMILESCC1(COC=C2CCCCC2)CS(=O)CCS1=O
InChIInChI=1S/C13H22O3S2/c1-13(11-17(14)7-8-18(13)15)10-16-9-12-5-3-2-4-6-12/h9H,2-8,10-11H2,1H3
InChIKeyXIYZBYAZIHZISI-UHFFFAOYSA-N
XLogP2.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 52.12
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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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,4-dioxide?
The IUPAC name of 2-(cyclohexylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,4-dioxide (CID 176603305) is 2-(cyclohexylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,4-dioxide.
What is the SMILES notation for 2-(cyclohexylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,4-dioxide?
The canonical SMILES for 2-(cyclohexylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,4-dioxide is CC1(COC=C2CCCCC2)CS(=O)CCS1=O.
What is the InChIKey of 2-(cyclohexylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,4-dioxide?
The InChIKey is XIYZBYAZIHZISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3S2/c1-13(11-17(14)7-8-18(13)15)10-16-9-12-5-3-2-4-6-12/h9H,2-8,10-11H2,1H3.
What are the key properties of 2-(cyclohexylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,4-dioxide?
2-(cyclohexylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,4-dioxide has a molecular weight of 290.45 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,4-dioxide is sourced from PubChem (CID 176603305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).