3-ethyl-3-(prop-2-enoxymethyl)thietane

C9H16OS — CID 171836047

IUPAC3-ethyl-3-(prop-2-enoxymethyl)thietane
SMILESC=CCOCC1(CC)CSC1
InChIInChI=1S/C9H16OS/c1-3-5-10-6-9(4-2)7-11-8-9/h3H,1,4-8H2,2H3
InChIKeyIXBIAFOBXYPDFL-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.33
Rot. Bonds5

About 3-ethyl-3-(prop-2-enoxymethyl)thietane

3-ethyl-3-(prop-2-enoxymethyl)thietane (PubChem CID 171836047) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 3-ethyl-3-(prop-2-enoxymethyl)thietane.

Molecular Properties

Compound Name3-ethyl-3-(prop-2-enoxymethyl)thietane
PubChem CID171836047
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name3-ethyl-3-(prop-2-enoxymethyl)thietane
SMILESC=CCOCC1(CC)CSC1
InChIInChI=1S/C9H16OS/c1-3-5-10-6-9(4-2)7-11-8-9/h3H,1,4-8H2,2H3
InChIKeyIXBIAFOBXYPDFL-UHFFFAOYSA-N
XLogP2.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-Ethyl-3-allylthiomethyloxetane
CID 19376852
3-ethyl-3-[[(E)-prop-1-enoxy]methyl]thietane
CID 176603642
3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thietane
CID 176604760

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-(prop-2-enoxymethyl)thietane?
The IUPAC name of 3-ethyl-3-(prop-2-enoxymethyl)thietane (CID 171836047) is 3-ethyl-3-(prop-2-enoxymethyl)thietane.
What is the SMILES notation for 3-ethyl-3-(prop-2-enoxymethyl)thietane?
The canonical SMILES for 3-ethyl-3-(prop-2-enoxymethyl)thietane is C=CCOCC1(CC)CSC1.
What is the InChIKey of 3-ethyl-3-(prop-2-enoxymethyl)thietane?
The InChIKey is IXBIAFOBXYPDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-3-5-10-6-9(4-2)7-11-8-9/h3H,1,4-8H2,2H3.
What are the key properties of 3-ethyl-3-(prop-2-enoxymethyl)thietane?
3-ethyl-3-(prop-2-enoxymethyl)thietane has a molecular weight of 172.29 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-(prop-2-enoxymethyl)thietane is sourced from PubChem (CID 171836047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).