3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane

C13H24OS — CID 176603250

IUPAC3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane
SMILESCCC1(CCCOC=C(C)C)CCSC1
InChIInChI=1S/C13H24OS/c1-4-13(7-9-15-11-13)6-5-8-14-10-12(2)3/h10H,4-9,11H2,1-3H3
InChIKeyGEZTUFOAALZJNK-UHFFFAOYSA-N
MW228.40 g/mol
LogP4.24
Rot. Bonds6

About 3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane

3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane (PubChem CID 176603250) has the molecular formula C13H24OS and a molecular weight of 228.40 g/mol. Its IUPAC name is 3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane.

Molecular Properties

Compound Name3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane
PubChem CID176603250
Molecular FormulaC13H24OS
Molecular Weight228.40 g/mol
Exact Mass228.15
IUPAC Name3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane
SMILESCCC1(CCCOC=C(C)C)CCSC1
InChIInChI=1S/C13H24OS/c1-4-13(7-9-15-11-13)6-5-8-14-10-12(2)3/h10H,4-9,11H2,1-3H3
InChIKeyGEZTUFOAALZJNK-UHFFFAOYSA-N
XLogP4.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiane
CID 176602919
2-[2-(Cyclohexylidenemethoxy)ethyl]-2-methylthiolane
CID 176602956
4-Methyl-4-[2-(2-methylprop-1-enoxy)ethyl]thiane
CID 176602960
3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiolane
CID 176602987
3-Ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane 1-oxide
CID 176603008
2-Ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiirane
CID 176603066
3-Methyl-3-(2-methylprop-1-enoxymethyl)thiepane
CID 176603168
3-[3-(Cyclohexylidenemethoxy)propyl]-3-ethylthiolane
CID 176603177
3-Methyl-3-(2-methylprop-1-enoxymethyl)thiolane
CID 176603213
3-[2-(2-Methylprop-1-enoxy)ethyl]thiane
CID 176603227
2-(2-Ethenoxyethyl)-2-methylthiolane
CID 176603234
3-Methyl-3-(2-methylprop-1-enoxymethyl)thiane
CID 176603304

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane?
The IUPAC name of 3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane (CID 176603250) is 3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane.
What is the SMILES notation for 3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane?
The canonical SMILES for 3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane is CCC1(CCCOC=C(C)C)CCSC1.
What is the InChIKey of 3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane?
The InChIKey is GEZTUFOAALZJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24OS/c1-4-13(7-9-15-11-13)6-5-8-14-10-12(2)3/h10H,4-9,11H2,1-3H3.
What are the key properties of 3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane?
3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane has a molecular weight of 228.40 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane is sourced from PubChem (CID 176603250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).