3-[[(E)-prop-1-enoxy]methyl]thietane

C7H12OS — CID 176604531

IUPAC3-[[(E)-prop-1-enoxy]methyl]thietane
SMILESC/C=C/OCC1CSC1
InChIInChI=1S/C7H12OS/c1-2-3-8-4-7-5-9-6-7/h2-3,7H,4-6H2,1H3/b3-2+
InChIKeyNIBFWZCGQGRXHL-NSCUHMNNSA-N
MW144.24 g/mol
LogP1.90
Rot. Bonds3

About 3-[[(E)-prop-1-enoxy]methyl]thietane

3-[[(E)-prop-1-enoxy]methyl]thietane (PubChem CID 176604531) has the molecular formula C7H12OS and a molecular weight of 144.24 g/mol. Its IUPAC name is 3-[[(E)-prop-1-enoxy]methyl]thietane.

Molecular Properties

Compound Name3-[[(E)-prop-1-enoxy]methyl]thietane
PubChem CID176604531
Molecular FormulaC7H12OS
Molecular Weight144.24 g/mol
Exact Mass144.06
IUPAC Name3-[[(E)-prop-1-enoxy]methyl]thietane
SMILESC/C=C/OCC1CSC1
InChIInChI=1S/C7H12OS/c1-2-3-8-4-7-5-9-6-7/h2-3,7H,4-6H2,1H3/b3-2+
InChIKeyNIBFWZCGQGRXHL-NSCUHMNNSA-N
XLogP1.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 51.90
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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Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-prop-1-enoxy]methyl]thietane?
The IUPAC name of 3-[[(E)-prop-1-enoxy]methyl]thietane (CID 176604531) is 3-[[(E)-prop-1-enoxy]methyl]thietane.
What is the SMILES notation for 3-[[(E)-prop-1-enoxy]methyl]thietane?
The canonical SMILES for 3-[[(E)-prop-1-enoxy]methyl]thietane is C/C=C/OCC1CSC1.
What is the InChIKey of 3-[[(E)-prop-1-enoxy]methyl]thietane?
The InChIKey is NIBFWZCGQGRXHL-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H12OS/c1-2-3-8-4-7-5-9-6-7/h2-3,7H,4-6H2,1H3/b3-2+.
What are the key properties of 3-[[(E)-prop-1-enoxy]methyl]thietane?
3-[[(E)-prop-1-enoxy]methyl]thietane has a molecular weight of 144.24 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-prop-1-enoxy]methyl]thietane is sourced from PubChem (CID 176604531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).