5-ethynyl-6-prop-1-en-2-yl-2,3-dihydro-1,4-oxathiine

C9H10OS — CID 142914783

IUPAC5-ethynyl-6-prop-1-en-2-yl-2,3-dihydro-1,4-oxathiine
SMILESC#CC1=C(C(=C)C)OCCS1
InChIInChI=1S/C9H10OS/c1-4-8-9(7(2)3)10-5-6-11-8/h1H,2,5-6H2,3H3
InChIKeyWKCYKTZCXXJBEM-UHFFFAOYSA-N
MW166.24 g/mol
LogP2.17
Rot. Bonds1

About 5-ethynyl-6-prop-1-en-2-yl-2,3-dihydro-1,4-oxathiine

5-ethynyl-6-prop-1-en-2-yl-2,3-dihydro-1,4-oxathiine (PubChem CID 142914783) has the molecular formula C9H10OS and a molecular weight of 166.24 g/mol. Its IUPAC name is 5-ethynyl-6-prop-1-en-2-yl-2,3-dihydro-1,4-oxathiine.

Molecular Properties

Compound Name5-ethynyl-6-prop-1-en-2-yl-2,3-dihydro-1,4-oxathiine
PubChem CID142914783
Molecular FormulaC9H10OS
Molecular Weight166.24 g/mol
Exact Mass166.05
IUPAC Name5-ethynyl-6-prop-1-en-2-yl-2,3-dihydro-1,4-oxathiine
SMILESC#CC1=C(C(=C)C)OCCS1
InChIInChI=1S/C9H10OS/c1-4-8-9(7(2)3)10-5-6-11-8/h1H,2,5-6H2,3H3
InChIKeyWKCYKTZCXXJBEM-UHFFFAOYSA-N
XLogP2.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.24
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-6-prop-1-en-2-yl-2,3-dihydro-1,4-oxathiine?
The IUPAC name of 5-ethynyl-6-prop-1-en-2-yl-2,3-dihydro-1,4-oxathiine (CID 142914783) is 5-ethynyl-6-prop-1-en-2-yl-2,3-dihydro-1,4-oxathiine.
What is the SMILES notation for 5-ethynyl-6-prop-1-en-2-yl-2,3-dihydro-1,4-oxathiine?
The canonical SMILES for 5-ethynyl-6-prop-1-en-2-yl-2,3-dihydro-1,4-oxathiine is C#CC1=C(C(=C)C)OCCS1.
What is the InChIKey of 5-ethynyl-6-prop-1-en-2-yl-2,3-dihydro-1,4-oxathiine?
The InChIKey is WKCYKTZCXXJBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10OS/c1-4-8-9(7(2)3)10-5-6-11-8/h1H,2,5-6H2,3H3.
What are the key properties of 5-ethynyl-6-prop-1-en-2-yl-2,3-dihydro-1,4-oxathiine?
5-ethynyl-6-prop-1-en-2-yl-2,3-dihydro-1,4-oxathiine has a molecular weight of 166.24 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-6-prop-1-en-2-yl-2,3-dihydro-1,4-oxathiine is sourced from PubChem (CID 142914783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).