2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1,1-dioxide

C16H30O3S — CID 176603832

IUPAC2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1,1-dioxide
SMILESCCC1(CCCOC=C(C)C)CCCCCCS1(=O)=O
InChIInChI=1S/C16H30O3S/c1-4-16(11-9-12-19-14-15(2)3)10-7-5-6-8-13-20(16,17)18/h14H,4-13H2,1-3H3
InChIKeyIPCFYZOOJAAWHE-UHFFFAOYSA-N
MW302.48 g/mol
LogP4.23
Rot. Bonds6

About 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1,1-dioxide

2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1,1-dioxide (PubChem CID 176603832) has the molecular formula C16H30O3S and a molecular weight of 302.48 g/mol. Its IUPAC name is 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1,1-dioxide.

Molecular Properties

Compound Name2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1,1-dioxide
PubChem CID176603832
Molecular FormulaC16H30O3S
Molecular Weight302.48 g/mol
Exact Mass302.19
IUPAC Name2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1,1-dioxide
SMILESCCC1(CCCOC=C(C)C)CCCCCCS1(=O)=O
InChIInChI=1S/C16H30O3S/c1-4-16(11-9-12-19-14-15(2)3)10-7-5-6-8-13-20(16,17)18/h14H,4-13H2,1-3H3
InChIKeyIPCFYZOOJAAWHE-UHFFFAOYSA-N
XLogP4.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.48
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 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-(2-methylprop-1-enoxy)propyl]thiolane 1,1-dioxide
CID 176602909
2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiepane 1-oxide
CID 176602985
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiocane 1,1-dioxide
CID 176602991
2-(Ethenoxymethyl)-2-ethylthiocane 1-oxide
CID 176603011
3-[2-(Cyclohexylidenemethoxy)ethyl]thiocane 1,1-dioxide
CID 176603094
2-Ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1-oxide
CID 176603128
3-[2-(Cyclohexylidenemethoxy)ethyl]thiocane 1-oxide
CID 176603176
2-(Cyclohexylidenemethoxymethyl)-2-methylthiocane 1,1-dioxide
CID 176603181
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-(Cyclohexylidenemethoxymethyl)-2-methylthiocane 1-oxide
CID 176603360
2-Methyl-2-(2-methylprop-1-enoxymethyl)thiocane 1,1-dioxide
CID 176603388

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1,1-dioxide?
The IUPAC name of 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1,1-dioxide (CID 176603832) is 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1,1-dioxide.
What is the SMILES notation for 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1,1-dioxide?
The canonical SMILES for 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1,1-dioxide is CCC1(CCCOC=C(C)C)CCCCCCS1(=O)=O.
What is the InChIKey of 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1,1-dioxide?
The InChIKey is IPCFYZOOJAAWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3S/c1-4-16(11-9-12-19-14-15(2)3)10-7-5-6-8-13-20(16,17)18/h14H,4-13H2,1-3H3.
What are the key properties of 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1,1-dioxide?
2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1,1-dioxide has a molecular weight of 302.48 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1,1-dioxide is sourced from PubChem (CID 176603832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).