4-ethyl-4-(2-methylprop-1-enoxymethyl)thiane

C12H22OS — CID 176603000

IUPAC4-ethyl-4-(2-methylprop-1-enoxymethyl)thiane
SMILESCCC1(COC=C(C)C)CCSCC1
InChIInChI=1S/C12H22OS/c1-4-12(5-7-14-8-6-12)10-13-9-11(2)3/h9H,4-8,10H2,1-3H3
InChIKeyAGJNSPUEMUAXEC-UHFFFAOYSA-N
MW214.37 g/mol
LogP3.85
Rot. Bonds4

About 4-ethyl-4-(2-methylprop-1-enoxymethyl)thiane

4-ethyl-4-(2-methylprop-1-enoxymethyl)thiane (PubChem CID 176603000) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is 4-ethyl-4-(2-methylprop-1-enoxymethyl)thiane.

Molecular Properties

Compound Name4-ethyl-4-(2-methylprop-1-enoxymethyl)thiane
PubChem CID176603000
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name4-ethyl-4-(2-methylprop-1-enoxymethyl)thiane
SMILESCCC1(COC=C(C)C)CCSCC1
InChIInChI=1S/C12H22OS/c1-4-12(5-7-14-8-6-12)10-13-9-11(2)3/h9H,4-8,10H2,1-3H3
InChIKeyAGJNSPUEMUAXEC-UHFFFAOYSA-N
XLogP3.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 53.85
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

3-Methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiane
CID 176602919
4-(2-Methylprop-1-enoxymethyl)thiane
CID 176602946
4-Methyl-4-[2-(2-methylprop-1-enoxy)ethyl]thiane
CID 176602960
4-[2-(Cyclohexylidenemethoxy)ethyl]-4-methylthiane
CID 176603064
4-[2-(2-Methylprop-1-enoxy)ethyl]thiane
CID 176603065
3-Methyl-3-(2-methylprop-1-enoxymethyl)thiolane
CID 176603213
3-[2-(2-Methylprop-1-enoxy)ethyl]thiane
CID 176603227
4-(2-Methylprop-1-enoxymethyl)thiane 1-oxide
CID 176603252
2-[2-(2-Methylprop-1-enoxy)ethyl]-1,4-dithiane
CID 176603271
3-Methyl-3-(2-methylprop-1-enoxymethyl)thiane
CID 176603304
4-(Ethenoxymethyl)-4-ethylthiane
CID 176603389
2-Ethyl-2-(2-methylprop-1-enoxymethyl)-1,4-dithiane
CID 176603531

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-(2-methylprop-1-enoxymethyl)thiane?
The IUPAC name of 4-ethyl-4-(2-methylprop-1-enoxymethyl)thiane (CID 176603000) is 4-ethyl-4-(2-methylprop-1-enoxymethyl)thiane.
What is the SMILES notation for 4-ethyl-4-(2-methylprop-1-enoxymethyl)thiane?
The canonical SMILES for 4-ethyl-4-(2-methylprop-1-enoxymethyl)thiane is CCC1(COC=C(C)C)CCSCC1.
What is the InChIKey of 4-ethyl-4-(2-methylprop-1-enoxymethyl)thiane?
The InChIKey is AGJNSPUEMUAXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22OS/c1-4-12(5-7-14-8-6-12)10-13-9-11(2)3/h9H,4-8,10H2,1-3H3.
What are the key properties of 4-ethyl-4-(2-methylprop-1-enoxymethyl)thiane?
4-ethyl-4-(2-methylprop-1-enoxymethyl)thiane has a molecular weight of 214.37 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-(2-methylprop-1-enoxymethyl)thiane is sourced from PubChem (CID 176603000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).