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

C9H16OS — CID 176603734

IUPAC3-[3-[(E)-prop-1-enoxy]propyl]thietane
SMILESC/C=C/OCCCC1CSC1
InChIInChI=1S/C9H16OS/c1-2-5-10-6-3-4-9-7-11-8-9/h2,5,9H,3-4,6-8H2,1H3/b5-2+
InChIKeyYYRHQXMBMIHTKR-GORDUTHDSA-N
MW172.29 g/mol
LogP2.68
Rot. Bonds5

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

3-[3-[(E)-prop-1-enoxy]propyl]thietane (PubChem CID 176603734) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 3-[3-[(E)-prop-1-enoxy]propyl]thietane.

Molecular Properties

Compound Name3-[3-[(E)-prop-1-enoxy]propyl]thietane
PubChem CID176603734
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name3-[3-[(E)-prop-1-enoxy]propyl]thietane
SMILESC/C=C/OCCCC1CSC1
InChIInChI=1S/C9H16OS/c1-2-5-10-6-3-4-9-7-11-8-9/h2,5,9H,3-4,6-8H2,1H3/b5-2+
InChIKeyYYRHQXMBMIHTKR-GORDUTHDSA-N
XLogP2.68
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 ≤ 52.68
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

2-Methylsulfanyl-1-prop-1-enoxypentane
CID 140029839
3-[[(E)-prop-1-enoxy]methyl]thiane
CID 176603022
2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiolane
CID 176603272
3-ethyl-3-[[(E)-prop-1-enoxy]methyl]thietane
CID 176603642
3-[3-[(E)-prop-1-enoxy]propyl]thietane 1-oxide
CID 176603685
3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thietane
CID 176603937
3-(3-Ethenoxypropyl)thietane
CID 176603940
3-[3-[(E)-prop-1-enoxy]propyl]thietane 1,1-dioxide
CID 176603964
3-[2-[(E)-prop-1-enoxy]ethyl]thietane
CID 176604223
3-[3-(2-Methylprop-1-enoxy)propyl]thietane
CID 176604248
3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thietane
CID 176604760
3-[2-(2-Methylprop-1-enoxy)ethyl]thietane
CID 176604878

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-prop-1-enoxy]propyl]thietane?
The IUPAC name of 3-[3-[(E)-prop-1-enoxy]propyl]thietane (CID 176603734) is 3-[3-[(E)-prop-1-enoxy]propyl]thietane.
What is the SMILES notation for 3-[3-[(E)-prop-1-enoxy]propyl]thietane?
The canonical SMILES for 3-[3-[(E)-prop-1-enoxy]propyl]thietane is C/C=C/OCCCC1CSC1.
What is the InChIKey of 3-[3-[(E)-prop-1-enoxy]propyl]thietane?
The InChIKey is YYRHQXMBMIHTKR-GORDUTHDSA-N. The full InChI is InChI=1S/C9H16OS/c1-2-5-10-6-3-4-9-7-11-8-9/h2,5,9H,3-4,6-8H2,1H3/b5-2+.
What are the key properties of 3-[3-[(E)-prop-1-enoxy]propyl]thietane?
3-[3-[(E)-prop-1-enoxy]propyl]thietane has a molecular weight of 172.29 g/mol, XLogP of 2.68, 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 is sourced from PubChem (CID 176603734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).