2-prop-2-ynoxythiirane

C5H6OS — CID 134928315

IUPAC2-prop-2-ynoxythiirane
SMILESC#CCOC1CS1
InChIInChI=1S/C5H6OS/c1-2-3-6-5-4-7-5/h1,5H,3-4H2
InChIKeyBEXZJJCWVWHKBY-UHFFFAOYSA-N
MW114.17 g/mol
LogP0.71
Rot. Bonds2

About 2-prop-2-ynoxythiirane

2-prop-2-ynoxythiirane (PubChem CID 134928315) has the molecular formula C5H6OS and a molecular weight of 114.17 g/mol. Its IUPAC name is 2-prop-2-ynoxythiirane.

Molecular Properties

Compound Name2-prop-2-ynoxythiirane
PubChem CID134928315
Molecular FormulaC5H6OS
Molecular Weight114.17 g/mol
Exact Mass114.01
IUPAC Name2-prop-2-ynoxythiirane
SMILESC#CCOC1CS1
InChIInChI=1S/C5H6OS/c1-2-3-6-5-4-7-5/h1,5H,3-4H2
InChIKeyBEXZJJCWVWHKBY-UHFFFAOYSA-N
XLogP0.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.17
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-ynoxythiirane?
The IUPAC name of 2-prop-2-ynoxythiirane (CID 134928315) is 2-prop-2-ynoxythiirane.
What is the SMILES notation for 2-prop-2-ynoxythiirane?
The canonical SMILES for 2-prop-2-ynoxythiirane is C#CCOC1CS1.
What is the InChIKey of 2-prop-2-ynoxythiirane?
The InChIKey is BEXZJJCWVWHKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6OS/c1-2-3-6-5-4-7-5/h1,5H,3-4H2.
What are the key properties of 2-prop-2-ynoxythiirane?
2-prop-2-ynoxythiirane has a molecular weight of 114.17 g/mol, XLogP of 0.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynoxythiirane is sourced from PubChem (CID 134928315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).