2-ethyl-2-(2-methylprop-1-enoxymethyl)thiepane

C13H24OS — CID 176603542

IUPAC2-ethyl-2-(2-methylprop-1-enoxymethyl)thiepane
SMILESCCC1(COC=C(C)C)CCCCCS1
InChIInChI=1S/C13H24OS/c1-4-13(11-14-10-12(2)3)8-6-5-7-9-15-13/h10H,4-9,11H2,1-3H3
InChIKeyIHAVVKAJQBQHBH-UHFFFAOYSA-N
MW228.40 g/mol
LogP4.38
Rot. Bonds4

About 2-ethyl-2-(2-methylprop-1-enoxymethyl)thiepane

2-ethyl-2-(2-methylprop-1-enoxymethyl)thiepane (PubChem CID 176603542) has the molecular formula C13H24OS and a molecular weight of 228.40 g/mol. Its IUPAC name is 2-ethyl-2-(2-methylprop-1-enoxymethyl)thiepane.

Molecular Properties

Compound Name2-ethyl-2-(2-methylprop-1-enoxymethyl)thiepane
PubChem CID176603542
Molecular FormulaC13H24OS
Molecular Weight228.40 g/mol
Exact Mass228.15
IUPAC Name2-ethyl-2-(2-methylprop-1-enoxymethyl)thiepane
SMILESCCC1(COC=C(C)C)CCCCCS1
InChIInChI=1S/C13H24OS/c1-4-13(11-14-10-12(2)3)8-6-5-7-9-15-13/h10H,4-9,11H2,1-3H3
InChIKeyIHAVVKAJQBQHBH-UHFFFAOYSA-N
XLogP4.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 54.38
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

2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiepane 1-oxide
CID 176602985
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiocane
CID 176603030
3-[2-(2-Methylprop-1-enoxy)ethyl]thiepane
CID 176603106
2-(Ethenoxymethyl)-2-ethylthiepane
CID 176603142
3-Methyl-3-(2-methylprop-1-enoxymethyl)thiepane
CID 176603168
3-[3-(2-Methylprop-1-enoxy)propyl]thiepane 1-oxide
CID 176603209
2-Ethyl-2-(2-methylprop-1-enoxymethyl)thiocane
CID 176603412
2-[2-(Cyclohexylidenemethoxy)ethyl]-2-methylthiepane
CID 176603428
2-(2-Ethenoxyethyl)-2-methylthiepane
CID 176603524
2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiepane
CID 176603551
2-(Cyclohexylidenemethoxymethyl)-2-methylthiepane
CID 176603574
3-[3-(2-Methylprop-1-enoxy)propyl]thiane
CID 176603683

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(2-methylprop-1-enoxymethyl)thiepane?
The IUPAC name of 2-ethyl-2-(2-methylprop-1-enoxymethyl)thiepane (CID 176603542) is 2-ethyl-2-(2-methylprop-1-enoxymethyl)thiepane.
What is the SMILES notation for 2-ethyl-2-(2-methylprop-1-enoxymethyl)thiepane?
The canonical SMILES for 2-ethyl-2-(2-methylprop-1-enoxymethyl)thiepane is CCC1(COC=C(C)C)CCCCCS1.
What is the InChIKey of 2-ethyl-2-(2-methylprop-1-enoxymethyl)thiepane?
The InChIKey is IHAVVKAJQBQHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24OS/c1-4-13(11-14-10-12(2)3)8-6-5-7-9-15-13/h10H,4-9,11H2,1-3H3.
What are the key properties of 2-ethyl-2-(2-methylprop-1-enoxymethyl)thiepane?
2-ethyl-2-(2-methylprop-1-enoxymethyl)thiepane has a molecular weight of 228.40 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(2-methylprop-1-enoxymethyl)thiepane is sourced from PubChem (CID 176603542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).