3-ethyl-3-(2-methylprop-1-enoxymethyl)thiane

C12H22OS — CID 176603795

IUPAC3-ethyl-3-(2-methylprop-1-enoxymethyl)thiane
SMILESCCC1(COC=C(C)C)CCCSC1
InChIInChI=1S/C12H22OS/c1-4-12(6-5-7-14-10-12)9-13-8-11(2)3/h8H,4-7,9-10H2,1-3H3
InChIKeyQZOVJZHRWBQNNF-UHFFFAOYSA-N
MW214.37 g/mol
LogP3.85
Rot. Bonds4

About 3-ethyl-3-(2-methylprop-1-enoxymethyl)thiane

3-ethyl-3-(2-methylprop-1-enoxymethyl)thiane (PubChem CID 176603795) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is 3-ethyl-3-(2-methylprop-1-enoxymethyl)thiane.

Molecular Properties

Compound Name3-ethyl-3-(2-methylprop-1-enoxymethyl)thiane
PubChem CID176603795
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name3-ethyl-3-(2-methylprop-1-enoxymethyl)thiane
SMILESCCC1(COC=C(C)C)CCCSC1
InChIInChI=1S/C12H22OS/c1-4-12(6-5-7-14-10-12)9-13-8-11(2)3/h8H,4-7,9-10H2,1-3H3
InChIKeyQZOVJZHRWBQNNF-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-Ethyl-4-(2-methylprop-1-enoxymethyl)thiane
CID 176603000
4-Ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1-oxide
CID 176603005
4-[2-(Cyclohexylidenemethoxy)ethyl]-4-methylthiane
CID 176603064
4-[2-(2-Methylprop-1-enoxy)ethyl]thiane
CID 176603065
4-[3-(Cyclopentylidenemethoxy)propyl]-4-ethylthiane
CID 176603158
3-Methyl-3-(2-methylprop-1-enoxymethyl)thiepane
CID 176603168
3-[2-(2-Methylprop-1-enoxy)ethyl]thiane
CID 176603227
3-Ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane
CID 176603250
3-Methyl-3-(2-methylprop-1-enoxymethyl)thiane
CID 176603304

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-(2-methylprop-1-enoxymethyl)thiane?
The IUPAC name of 3-ethyl-3-(2-methylprop-1-enoxymethyl)thiane (CID 176603795) is 3-ethyl-3-(2-methylprop-1-enoxymethyl)thiane.
What is the SMILES notation for 3-ethyl-3-(2-methylprop-1-enoxymethyl)thiane?
The canonical SMILES for 3-ethyl-3-(2-methylprop-1-enoxymethyl)thiane is CCC1(COC=C(C)C)CCCSC1.
What is the InChIKey of 3-ethyl-3-(2-methylprop-1-enoxymethyl)thiane?
The InChIKey is QZOVJZHRWBQNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22OS/c1-4-12(6-5-7-14-10-12)9-13-8-11(2)3/h8H,4-7,9-10H2,1-3H3.
What are the key properties of 3-ethyl-3-(2-methylprop-1-enoxymethyl)thiane?
3-ethyl-3-(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 3-ethyl-3-(2-methylprop-1-enoxymethyl)thiane is sourced from PubChem (CID 176603795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).