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

C12H22OS — CID 176604319

IUPAC3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thietane
SMILESCCC1(CCCOC=C(C)C)CSC1
InChIInChI=1S/C12H22OS/c1-4-12(9-14-10-12)6-5-7-13-8-11(2)3/h8H,4-7,9-10H2,1-3H3
InChIKeyDECFKEKMORGBGY-UHFFFAOYSA-N
MW214.37 g/mol
LogP3.85
Rot. Bonds6

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

3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thietane (PubChem CID 176604319) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is 3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thietane.

Molecular Properties

Compound Name3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thietane
PubChem CID176604319
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thietane
SMILESCCC1(CCCOC=C(C)C)CSC1
InChIInChI=1S/C12H22OS/c1-4-12(9-14-10-12)6-5-7-13-8-11(2)3/h8H,4-7,9-10H2,1-3H3
InChIKeyDECFKEKMORGBGY-UHFFFAOYSA-N
XLogP3.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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'}, {'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-Ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiirane
CID 176603066
3-Methyl-3-(2-methylprop-1-enoxymethyl)thiepane
CID 176603168
3-Ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane
CID 176603250
3-Ethyl-3-(2-methylprop-1-enoxymethyl)thiane
CID 176603795
3-[3-(Cyclopentylidenemethoxy)propyl]-3-ethylthietane
CID 176603855
3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thietane
CID 176603937
3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thietane 1-oxide
CID 176603939
3-Ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiane
CID 176604003
2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiolane
CID 176604144
3-[3-(2-Methylprop-1-enoxy)propyl]thietane
CID 176604248
3-[3-(Cyclohexylidenemethoxy)propyl]-3-ethylthietane
CID 176604506

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thietane?
The IUPAC name of 3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thietane (CID 176604319) is 3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thietane.
What is the SMILES notation for 3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thietane?
The canonical SMILES for 3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thietane is CCC1(CCCOC=C(C)C)CSC1.
What is the InChIKey of 3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thietane?
The InChIKey is DECFKEKMORGBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22OS/c1-4-12(9-14-10-12)6-5-7-13-8-11(2)3/h8H,4-7,9-10H2,1-3H3.
What are the key properties of 3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thietane?
3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thietane has a molecular weight of 214.37 g/mol, XLogP of 3.85, 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]thietane is sourced from PubChem (CID 176604319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).