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

C12H20O3S2 — CID 176603415

IUPAC2-(cyclohexylidenemethoxymethyl)-1,4-dithiane 1,4-dioxide
SMILESO=S1CCS(=O)C(COC=C2CCCCC2)C1
InChIInChI=1S/C12H20O3S2/c13-16-6-7-17(14)12(10-16)9-15-8-11-4-2-1-3-5-11/h8,12H,1-7,9-10H2
InChIKeyHNFOODBLQVEFHY-UHFFFAOYSA-N
MW276.42 g/mol
LogP1.73
Rot. Bonds3

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

2-(cyclohexylidenemethoxymethyl)-1,4-dithiane 1,4-dioxide (PubChem CID 176603415) has the molecular formula C12H20O3S2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 2-(cyclohexylidenemethoxymethyl)-1,4-dithiane 1,4-dioxide.

Molecular Properties

Compound Name2-(cyclohexylidenemethoxymethyl)-1,4-dithiane 1,4-dioxide
PubChem CID176603415
Molecular FormulaC12H20O3S2
Molecular Weight276.42 g/mol
Exact Mass276.09
IUPAC Name2-(cyclohexylidenemethoxymethyl)-1,4-dithiane 1,4-dioxide
SMILESO=S1CCS(=O)C(COC=C2CCCCC2)C1
InChIInChI=1S/C12H20O3S2/c13-16-6-7-17(14)12(10-16)9-15-8-11-4-2-1-3-5-11/h8,12H,1-7,9-10H2
InChIKeyHNFOODBLQVEFHY-UHFFFAOYSA-N
XLogP1.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 51.73
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-[1-(Cyclohexylidenemethoxy)ethyl]thiane 1-oxide
CID 176602954
4-[1-(Cyclohexylidenemethoxy)ethyl]thiane 1-oxide
CID 176603063
2-[2-(Cyclohexylidenemethoxy)ethyl]-1,4-dithiane
CID 176603107
3-(Cyclohexylidenemethoxymethyl)-3-methylthiane 1-oxide
CID 176603125
2-[2-(Cyclohexylidenemethoxy)ethyl]-2-methyl-1,4-dithiane 1,4-dioxide
CID 176603185
2-[2-(Cyclopentylidenemethoxy)ethyl]-1,4-dithiane 1,4-dioxide
CID 176603245
2-[3-(Cyclohexylidenemethoxy)propyl]-1,4-dithiane
CID 176603296
2-(Cyclohexylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,4-dioxide
CID 176603305
2-[1-(Cyclohexylidenemethoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide
CID 176603321
2-[2-(Cyclohexylidenemethoxy)ethyl]thiane 1,1-dioxide
CID 176603442
2-(Cyclohexylidenemethoxymethyl)-2-ethyl-1,4-dithiane 1,4-dioxide
CID 176603470
2-(Cyclohexylidenemethoxymethyl)thiolane 1-oxide
CID 176603473

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylidenemethoxymethyl)-1,4-dithiane 1,4-dioxide?
The IUPAC name of 2-(cyclohexylidenemethoxymethyl)-1,4-dithiane 1,4-dioxide (CID 176603415) is 2-(cyclohexylidenemethoxymethyl)-1,4-dithiane 1,4-dioxide.
What is the SMILES notation for 2-(cyclohexylidenemethoxymethyl)-1,4-dithiane 1,4-dioxide?
The canonical SMILES for 2-(cyclohexylidenemethoxymethyl)-1,4-dithiane 1,4-dioxide is O=S1CCS(=O)C(COC=C2CCCCC2)C1.
What is the InChIKey of 2-(cyclohexylidenemethoxymethyl)-1,4-dithiane 1,4-dioxide?
The InChIKey is HNFOODBLQVEFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3S2/c13-16-6-7-17(14)12(10-16)9-15-8-11-4-2-1-3-5-11/h8,12H,1-7,9-10H2.
What are the key properties of 2-(cyclohexylidenemethoxymethyl)-1,4-dithiane 1,4-dioxide?
2-(cyclohexylidenemethoxymethyl)-1,4-dithiane 1,4-dioxide has a molecular weight of 276.42 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylidenemethoxymethyl)-1,4-dithiane 1,4-dioxide is sourced from PubChem (CID 176603415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).