2-(ethenoxymethyl)-2-ethylthiocane 1,1-dioxide

C12H22O3S — CID 176604009

IUPAC2-(ethenoxymethyl)-2-ethylthiocane 1,1-dioxide
SMILESC=COCC1(CC)CCCCCCS1(=O)=O
InChIInChI=1S/C12H22O3S/c1-3-12(11-15-4-2)9-7-5-6-8-10-16(12,13)14/h4H,2-3,5-11H2,1H3
InChIKeySHSDQLUBVYYAKO-UHFFFAOYSA-N
MW246.37 g/mol
LogP2.67
Rot. Bonds4

About 2-(ethenoxymethyl)-2-ethylthiocane 1,1-dioxide

2-(ethenoxymethyl)-2-ethylthiocane 1,1-dioxide (PubChem CID 176604009) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is 2-(ethenoxymethyl)-2-ethylthiocane 1,1-dioxide.

Molecular Properties

Compound Name2-(ethenoxymethyl)-2-ethylthiocane 1,1-dioxide
PubChem CID176604009
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name2-(ethenoxymethyl)-2-ethylthiocane 1,1-dioxide
SMILESC=COCC1(CC)CCCCCCS1(=O)=O
InChIInChI=1S/C12H22O3S/c1-3-12(11-15-4-2)9-7-5-6-8-10-16(12,13)14/h4H,2-3,5-11H2,1H3
InChIKeySHSDQLUBVYYAKO-UHFFFAOYSA-N
XLogP2.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(ethenoxymethyl)-2-ethylthiocane 1,1-dioxide 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

2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiocane 1,1-dioxide
CID 176602991
2-(Ethenoxymethyl)-2-ethylthiocane 1-oxide
CID 176603011
2-(2-Ethenoxyethyl)-2-methylthiepane 1,1-dioxide
CID 176603019
2-(2-Ethenoxyethyl)-2-methylthiane 1,1-dioxide
CID 176603113
2-Ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1-oxide
CID 176603128
2-(Ethenoxymethyl)-2-methylthiocane 1-oxide
CID 176603149
2-(2-Ethenoxyethyl)-2-methylthiepane 1-oxide
CID 176603186
3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiocane 1,1-dioxide
CID 176603201
3-[2-(2-Methylprop-1-enoxy)ethyl]thiocane 1,1-dioxide
CID 176603320
2-Methyl-2-(2-methylprop-1-enoxymethyl)thiocane 1,1-dioxide
CID 176603388
3-(3-Ethenoxypropyl)thiane 1,1-dioxide
CID 176603407
2-(Ethenoxymethyl)-2-ethylthiane 1,1-dioxide
CID 176603497

Frequently Asked Questions

What is the IUPAC name of 2-(ethenoxymethyl)-2-ethylthiocane 1,1-dioxide?
The IUPAC name of 2-(ethenoxymethyl)-2-ethylthiocane 1,1-dioxide (CID 176604009) is 2-(ethenoxymethyl)-2-ethylthiocane 1,1-dioxide.
What is the SMILES notation for 2-(ethenoxymethyl)-2-ethylthiocane 1,1-dioxide?
The canonical SMILES for 2-(ethenoxymethyl)-2-ethylthiocane 1,1-dioxide is C=COCC1(CC)CCCCCCS1(=O)=O.
What is the InChIKey of 2-(ethenoxymethyl)-2-ethylthiocane 1,1-dioxide?
The InChIKey is SHSDQLUBVYYAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-3-12(11-15-4-2)9-7-5-6-8-10-16(12,13)14/h4H,2-3,5-11H2,1H3.
What are the key properties of 2-(ethenoxymethyl)-2-ethylthiocane 1,1-dioxide?
2-(ethenoxymethyl)-2-ethylthiocane 1,1-dioxide has a molecular weight of 246.37 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethenoxymethyl)-2-ethylthiocane 1,1-dioxide is sourced from PubChem (CID 176604009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).