2-(cyclohexylidenemethoxymethyl)thiane 1-oxide

C13H22O2S — CID 176603729

IUPAC2-(cyclohexylidenemethoxymethyl)thiane 1-oxide
SMILESO=S1CCCCC1COC=C1CCCCC1
InChIInChI=1S/C13H22O2S/c14-16-9-5-4-8-13(16)11-15-10-12-6-2-1-3-7-12/h10,13H,1-9,11H2
InChIKeyRATHTRXUBIGAFJ-UHFFFAOYSA-N
MW242.38 g/mol
LogP3.15
Rot. Bonds3

About 2-(cyclohexylidenemethoxymethyl)thiane 1-oxide

2-(cyclohexylidenemethoxymethyl)thiane 1-oxide (PubChem CID 176603729) has the molecular formula C13H22O2S and a molecular weight of 242.38 g/mol. Its IUPAC name is 2-(cyclohexylidenemethoxymethyl)thiane 1-oxide.

Molecular Properties

Compound Name2-(cyclohexylidenemethoxymethyl)thiane 1-oxide
PubChem CID176603729
Molecular FormulaC13H22O2S
Molecular Weight242.38 g/mol
Exact Mass242.13
IUPAC Name2-(cyclohexylidenemethoxymethyl)thiane 1-oxide
SMILESO=S1CCCCC1COC=C1CCCCC1
InChIInChI=1S/C13H22O2S/c14-16-9-5-4-8-13(16)11-15-10-12-6-2-1-3-7-12/h10,13H,1-9,11H2
InChIKeyRATHTRXUBIGAFJ-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.38
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(cyclohexylidenemethoxymethyl)thiane 1-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-Methylidenecyclohexyl)oxythiane 1,1-dioxide
CID 90912925
2-[3-(Cyclohexylidenemethoxy)propyl]-2-ethylthiane 1-oxide
CID 176602911
2-[1-(Cyclohexylidenemethoxy)ethyl]thiane 1-oxide
CID 176602954
2-[1-(Cyclohexylidenemethoxy)ethyl]thiane 1,1-dioxide
CID 176603009
2-(Cyclohexylidenemethoxymethyl)-2-ethylthiane 1,1-dioxide
CID 176603023
4-[3-(Cyclohexylidenemethoxy)propyl]-4-ethylthiane 1-oxide
CID 176603053
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-(Cyclohexylidenemethoxy)ethyl]-2-methylthiolane 1-oxide
CID 176603289
2-[3-(Cyclohexylidenemethoxy)propyl]-1,4-dithiane
CID 176603296

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylidenemethoxymethyl)thiane 1-oxide?
The IUPAC name of 2-(cyclohexylidenemethoxymethyl)thiane 1-oxide (CID 176603729) is 2-(cyclohexylidenemethoxymethyl)thiane 1-oxide.
What is the SMILES notation for 2-(cyclohexylidenemethoxymethyl)thiane 1-oxide?
The canonical SMILES for 2-(cyclohexylidenemethoxymethyl)thiane 1-oxide is O=S1CCCCC1COC=C1CCCCC1.
What is the InChIKey of 2-(cyclohexylidenemethoxymethyl)thiane 1-oxide?
The InChIKey is RATHTRXUBIGAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2S/c14-16-9-5-4-8-13(16)11-15-10-12-6-2-1-3-7-12/h10,13H,1-9,11H2.
What are the key properties of 2-(cyclohexylidenemethoxymethyl)thiane 1-oxide?
2-(cyclohexylidenemethoxymethyl)thiane 1-oxide has a molecular weight of 242.38 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylidenemethoxymethyl)thiane 1-oxide is sourced from PubChem (CID 176603729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).