3-[3-[(E)-prop-1-enoxy]propyl]thietane 1-oxide

C9H16O2S — CID 176603685

IUPAC3-[3-[(E)-prop-1-enoxy]propyl]thietane 1-oxide
SMILESC/C=C/OCCCC1CS(=O)C1
InChIInChI=1S/C9H16O2S/c1-2-5-11-6-3-4-9-7-12(10)8-9/h2,5,9H,3-4,6-8H2,1H3/b5-2+
InChIKeyJOKBIBIBGDTBLM-GORDUTHDSA-N
MW188.29 g/mol
LogP1.70
Rot. Bonds5

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

3-[3-[(E)-prop-1-enoxy]propyl]thietane 1-oxide (PubChem CID 176603685) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 3-[3-[(E)-prop-1-enoxy]propyl]thietane 1-oxide.

Molecular Properties

Compound Name3-[3-[(E)-prop-1-enoxy]propyl]thietane 1-oxide
PubChem CID176603685
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name3-[3-[(E)-prop-1-enoxy]propyl]thietane 1-oxide
SMILESC/C=C/OCCCC1CS(=O)C1
InChIInChI=1S/C9H16O2S/c1-2-5-11-6-3-4-9-7-12(10)8-9/h2,5,9H,3-4,6-8H2,1H3/b5-2+
InChIKeyJOKBIBIBGDTBLM-GORDUTHDSA-N
XLogP1.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 51.70
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-[(E)-prop-1-enoxy]ethyl]thietane 1-oxide
CID 176602917
3-[3-(2-Methylprop-1-enoxy)propyl]thietane 1,1-dioxide
CID 176602924
3-ethyl-3-[[(E)-prop-1-enoxy]methyl]thietane 1-oxide
CID 176603714
3-[3-[(E)-prop-1-enoxy]propyl]thietane
CID 176603734
3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thietane 1-oxide
CID 176603939
3-[3-[(E)-prop-1-enoxy]propyl]thietane 1,1-dioxide
CID 176603964
3-[2-[(E)-prop-1-enoxy]ethyl]thietane 1,1-dioxide
CID 176604202
3-[3-(2-Methylprop-1-enoxy)propyl]thietane
CID 176604248
3-(3-Ethenoxypropyl)thietane 1-oxide
CID 176604298
3-[2-(2-Methylprop-1-enoxy)ethyl]thietane 1-oxide
CID 176604467
3-[2-[(E)-prop-1-enoxy]ethyl]thiolane 1-oxide
CID 176604567
3-[[(E)-prop-1-enoxy]methyl]thiane 1,1-dioxide
CID 176604762

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-prop-1-enoxy]propyl]thietane 1-oxide?
The IUPAC name of 3-[3-[(E)-prop-1-enoxy]propyl]thietane 1-oxide (CID 176603685) is 3-[3-[(E)-prop-1-enoxy]propyl]thietane 1-oxide.
What is the SMILES notation for 3-[3-[(E)-prop-1-enoxy]propyl]thietane 1-oxide?
The canonical SMILES for 3-[3-[(E)-prop-1-enoxy]propyl]thietane 1-oxide is C/C=C/OCCCC1CS(=O)C1.
What is the InChIKey of 3-[3-[(E)-prop-1-enoxy]propyl]thietane 1-oxide?
The InChIKey is JOKBIBIBGDTBLM-GORDUTHDSA-N. The full InChI is InChI=1S/C9H16O2S/c1-2-5-11-6-3-4-9-7-12(10)8-9/h2,5,9H,3-4,6-8H2,1H3/b5-2+.
What are the key properties of 3-[3-[(E)-prop-1-enoxy]propyl]thietane 1-oxide?
3-[3-[(E)-prop-1-enoxy]propyl]thietane 1-oxide has a molecular weight of 188.29 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(E)-prop-1-enoxy]propyl]thietane 1-oxide is sourced from PubChem (CID 176603685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).