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

C15H28O3S — CID 176602991

IUPAC2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiocane 1,1-dioxide
SMILESC/C=C/OCCCC1(CC)CCCCCCS1(=O)=O
InChIInChI=1S/C15H28O3S/c1-3-12-18-13-9-11-15(4-2)10-7-5-6-8-14-19(15,16)17/h3,12H,4-11,13-14H2,1-2H3/b12-3+
InChIKeyWNDQHBYEFQXSLP-KGVSQERTSA-N
MW288.45 g/mol
LogP3.84
Rot. Bonds6

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

2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiocane 1,1-dioxide (PubChem CID 176602991) has the molecular formula C15H28O3S and a molecular weight of 288.45 g/mol. Its IUPAC name is 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiocane 1,1-dioxide.

Molecular Properties

Compound Name2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiocane 1,1-dioxide
PubChem CID176602991
Molecular FormulaC15H28O3S
Molecular Weight288.45 g/mol
Exact Mass288.18
IUPAC Name2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiocane 1,1-dioxide
SMILESC/C=C/OCCCC1(CC)CCCCCCS1(=O)=O
InChIInChI=1S/C15H28O3S/c1-3-12-18-13-9-11-15(4-2)10-7-5-6-8-14-19(15,16)17/h3,12H,4-11,13-14H2,1-2H3/b12-3+
InChIKeyWNDQHBYEFQXSLP-KGVSQERTSA-N
XLogP3.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.45
LogP ≤ 53.84
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-[(E)-prop-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

3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
CID 176602912
2-(Ethenoxymethyl)-2-ethylthiocane 1-oxide
CID 176603011
2-(2-Ethenoxyethyl)-2-methylthiepane 1,1-dioxide
CID 176603019
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiocane
CID 176603030
3-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
CID 176603078
2-Ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1-oxide
CID 176603128
2-(Ethenoxymethyl)-2-methylthiocane 1-oxide
CID 176603149
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-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiolane 1-oxide
CID 176603365
2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiane 1,1-dioxide
CID 176603372
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-[(E)-prop-1-enoxy]propyl]thiocane 1,1-dioxide?
The IUPAC name of 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiocane 1,1-dioxide (CID 176602991) is 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiocane 1,1-dioxide.
What is the SMILES notation for 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiocane 1,1-dioxide?
The canonical SMILES for 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiocane 1,1-dioxide is C/C=C/OCCCC1(CC)CCCCCCS1(=O)=O.
What is the InChIKey of 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiocane 1,1-dioxide?
The InChIKey is WNDQHBYEFQXSLP-KGVSQERTSA-N. The full InChI is InChI=1S/C15H28O3S/c1-3-12-18-13-9-11-15(4-2)10-7-5-6-8-14-19(15,16)17/h3,12H,4-11,13-14H2,1-2H3/b12-3+.
What are the key properties of 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiocane 1,1-dioxide?
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiocane 1,1-dioxide has a molecular weight of 288.45 g/mol, XLogP of 3.84, 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-[(E)-prop-1-enoxy]propyl]thiocane 1,1-dioxide is sourced from PubChem (CID 176602991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).