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

C12H22O2S — CID 176605006

IUPAC3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thietane 1-oxide
SMILESCCC1(CCCOC=C(C)C)CS(=O)C1
InChIInChI=1S/C12H22O2S/c1-4-12(9-15(13)10-12)6-5-7-14-8-11(2)3/h8H,4-7,9-10H2,1-3H3
InChIKeyCRNWSJVCOFZKCR-UHFFFAOYSA-N
MW230.37 g/mol
LogP2.87
Rot. Bonds6

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

3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thietane 1-oxide (PubChem CID 176605006) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is 3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thietane 1-oxide.

Molecular Properties

Compound Name3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thietane 1-oxide
PubChem CID176605006
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Name3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thietane 1-oxide
SMILESCCC1(CCCOC=C(C)C)CS(=O)C1
InChIInChI=1S/C12H22O2S/c1-4-12(9-15(13)10-12)6-5-7-14-8-11(2)3/h8H,4-7,9-10H2,1-3H3
InChIKeyCRNWSJVCOFZKCR-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 52.87
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

4-Ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1-oxide
CID 176603005
3-Ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane 1-oxide
CID 176603008
3-Ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane 1,1-dioxide
CID 176603418
3-Methyl-3-(2-methylprop-1-enoxymethyl)thiepane 1-oxide
CID 176603423
3-Ethyl-3-(2-methylprop-1-enoxymethyl)thiane 1,1-dioxide
CID 176603578
3-[3-(Cyclopentylidenemethoxy)propyl]-3-ethylthietane 1-oxide
CID 176603580
3-[3-(Cyclohexylidenemethoxy)propyl]-3-ethylthietane 1-oxide
CID 176603616
4-Ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiepane 1-oxide
CID 176603761
3-Methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiane 1,1-dioxide
CID 176603842
4-Ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1,1-dioxide
CID 176603930
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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thietane 1-oxide?
The IUPAC name of 3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thietane 1-oxide (CID 176605006) is 3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thietane 1-oxide.
What is the SMILES notation for 3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thietane 1-oxide?
The canonical SMILES for 3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thietane 1-oxide is CCC1(CCCOC=C(C)C)CS(=O)C1.
What is the InChIKey of 3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thietane 1-oxide?
The InChIKey is CRNWSJVCOFZKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S/c1-4-12(9-15(13)10-12)6-5-7-14-8-11(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 1-oxide?
3-ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thietane 1-oxide has a molecular weight of 230.37 g/mol, XLogP of 2.87, 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 1-oxide is sourced from PubChem (CID 176605006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).