2-(prop-2-ynoxymethyl)thiirane

C6H8OS — CID 10464365

IUPAC2-(prop-2-ynoxymethyl)thiirane
SMILESC#CCOCC1CS1
InChIInChI=1S/C6H8OS/c1-2-3-7-4-6-5-8-6/h1,6H,3-5H2
InChIKeyVADZFBOLWOCVRO-UHFFFAOYSA-N
MW128.20 g/mol
LogP0.75
Rot. Bonds3

About 2-(prop-2-ynoxymethyl)thiirane

2-(prop-2-ynoxymethyl)thiirane (PubChem CID 10464365) has the molecular formula C6H8OS and a molecular weight of 128.20 g/mol. Its IUPAC name is 2-(prop-2-ynoxymethyl)thiirane.

Molecular Properties

Compound Name2-(prop-2-ynoxymethyl)thiirane
PubChem CID10464365
Molecular FormulaC6H8OS
Molecular Weight128.20 g/mol
Exact Mass128.03
IUPAC Name2-(prop-2-ynoxymethyl)thiirane
SMILESC#CCOCC1CS1
InChIInChI=1S/C6H8OS/c1-2-3-7-4-6-5-8-6/h1,6H,3-5H2
InChIKeyVADZFBOLWOCVRO-UHFFFAOYSA-N
XLogP0.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.20
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ynoxymethyl)thiirane?
The IUPAC name of 2-(prop-2-ynoxymethyl)thiirane (CID 10464365) is 2-(prop-2-ynoxymethyl)thiirane.
What is the SMILES notation for 2-(prop-2-ynoxymethyl)thiirane?
The canonical SMILES for 2-(prop-2-ynoxymethyl)thiirane is C#CCOCC1CS1.
What is the InChIKey of 2-(prop-2-ynoxymethyl)thiirane?
The InChIKey is VADZFBOLWOCVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8OS/c1-2-3-7-4-6-5-8-6/h1,6H,3-5H2.
What are the key properties of 2-(prop-2-ynoxymethyl)thiirane?
2-(prop-2-ynoxymethyl)thiirane has a molecular weight of 128.20 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-ynoxymethyl)thiirane is sourced from PubChem (CID 10464365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).