3-(cyclohexylidenemethoxymethyl)-3-ethylthietane 1-oxide

C13H22O2S — CID 176603571

IUPAC3-(cyclohexylidenemethoxymethyl)-3-ethylthietane 1-oxide
SMILESCCC1(COC=C2CCCCC2)CS(=O)C1
InChIInChI=1S/C13H22O2S/c1-2-13(10-16(14)11-13)9-15-8-12-6-4-3-5-7-12/h8H,2-7,9-11H2,1H3
InChIKeyGWIOOSBFCQROFX-UHFFFAOYSA-N
MW242.38 g/mol
LogP3.01
Rot. Bonds4

About 3-(cyclohexylidenemethoxymethyl)-3-ethylthietane 1-oxide

3-(cyclohexylidenemethoxymethyl)-3-ethylthietane 1-oxide (PubChem CID 176603571) has the molecular formula C13H22O2S and a molecular weight of 242.38 g/mol. Its IUPAC name is 3-(cyclohexylidenemethoxymethyl)-3-ethylthietane 1-oxide.

Molecular Properties

Compound Name3-(cyclohexylidenemethoxymethyl)-3-ethylthietane 1-oxide
PubChem CID176603571
Molecular FormulaC13H22O2S
Molecular Weight242.38 g/mol
Exact Mass242.13
IUPAC Name3-(cyclohexylidenemethoxymethyl)-3-ethylthietane 1-oxide
SMILESCCC1(COC=C2CCCCC2)CS(=O)C1
InChIInChI=1S/C13H22O2S/c1-2-13(10-16(14)11-13)9-15-8-12-6-4-3-5-7-12/h8H,2-7,9-11H2,1H3
InChIKeyGWIOOSBFCQROFX-UHFFFAOYSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.38
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(Cyclohexylidenemethoxymethyl)-3-ethylthiolane 1,1-dioxide
CID 176602925
4-(Cyclohexylidenemethoxymethyl)-4-methylthiane 1,1-dioxide
CID 176602986
3-(Cyclohexylidenemethoxymethyl)-3-methylthiepane 1-oxide
CID 176602990
3-(Cyclohexylidenemethoxymethyl)-3-methylthiane 1-oxide
CID 176603125
2-[2-(Cyclohexylidenemethoxy)ethyl]-2-methyl-1,4-dithiane 1,4-dioxide
CID 176603185
3-[2-(Cyclohexylidenemethoxy)ethyl]-3-methylthiolane 1-oxide
CID 176603216
3-[2-(Cyclopentylidenemethoxy)ethyl]-3-methylthietane 1-oxide
CID 176603276
4-(Cyclohexylidenemethoxymethyl)-4-ethylthiane 1,1-dioxide
CID 176603353
2-(Cyclohexylidenemethoxymethyl)-2-ethyl-1,4-dithiane 1,4-dioxide
CID 176603470
3-[3-(Cyclopentylidenemethoxy)propyl]-3-ethylthietane 1-oxide
CID 176603580
3-[3-(Cyclohexylidenemethoxy)propyl]-3-ethylthietane 1-oxide
CID 176603616
3-(Cyclopentylidenemethoxymethyl)-3-ethylthietane 1,1-dioxide
CID 176603703

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylidenemethoxymethyl)-3-ethylthietane 1-oxide?
The IUPAC name of 3-(cyclohexylidenemethoxymethyl)-3-ethylthietane 1-oxide (CID 176603571) is 3-(cyclohexylidenemethoxymethyl)-3-ethylthietane 1-oxide.
What is the SMILES notation for 3-(cyclohexylidenemethoxymethyl)-3-ethylthietane 1-oxide?
The canonical SMILES for 3-(cyclohexylidenemethoxymethyl)-3-ethylthietane 1-oxide is CCC1(COC=C2CCCCC2)CS(=O)C1.
What is the InChIKey of 3-(cyclohexylidenemethoxymethyl)-3-ethylthietane 1-oxide?
The InChIKey is GWIOOSBFCQROFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2S/c1-2-13(10-16(14)11-13)9-15-8-12-6-4-3-5-7-12/h8H,2-7,9-11H2,1H3.
What are the key properties of 3-(cyclohexylidenemethoxymethyl)-3-ethylthietane 1-oxide?
3-(cyclohexylidenemethoxymethyl)-3-ethylthietane 1-oxide has a molecular weight of 242.38 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylidenemethoxymethyl)-3-ethylthietane 1-oxide is sourced from PubChem (CID 176603571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).