(2S,3S)-2-ethynyl-2,3-dimethyloxirane

C6H8O — CID 23262330

IUPAC(2S,3S)-2-ethynyl-2,3-dimethyloxirane
SMILESC#C[C@]1(C)O[C@H]1C
InChIInChI=1S/C6H8O/c1-4-6(3)5(2)7-6/h1,5H,2-3H3/t5-,6-/m0/s1
InChIKeyCXKCCKWCBIQXTA-WDSKDSINSA-N
MW96.13 g/mol
LogP0.80
Rot. Bonds

About (2S,3S)-2-ethynyl-2,3-dimethyloxirane

(2S,3S)-2-ethynyl-2,3-dimethyloxirane (PubChem CID 23262330) has the molecular formula C6H8O and a molecular weight of 96.13 g/mol. Its IUPAC name is (2S,3S)-2-ethynyl-2,3-dimethyloxirane.

Molecular Properties

Compound Name(2S,3S)-2-ethynyl-2,3-dimethyloxirane
PubChem CID23262330
Molecular FormulaC6H8O
Molecular Weight96.13 g/mol
Exact Mass96.06
IUPAC Name(2S,3S)-2-ethynyl-2,3-dimethyloxirane
SMILESC#C[C@]1(C)O[C@H]1C
InChIInChI=1S/C6H8O/c1-4-6(3)5(2)7-6/h1,5H,2-3H3/t5-,6-/m0/s1
InChIKeyCXKCCKWCBIQXTA-WDSKDSINSA-N
XLogP0.80
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.13
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethyl-2-(3-methylbut-1-ynyl)oxirane
CID 130712502
(4S,5R)-5-ethynyl-4,5-dimethyloxolan-2-one
CID 143325335
4-ethynyl-4,5-dimethyl-1,3-dioxane
CID 71434446
2-ethynyl-2,5-dimethyloxolane
CID 156644115
nona-1,3,5,7-tetrayne;2,2,3-trimethyloxirane
CID 90705572
(5S,6S)-2,2,3,3,5,6-hexamethyl-1,4-dioxane
CID 59124579
CID 102491516
CID 102491516
(4R,5S)-4-ethynyl-2,2,5-trimethyl-1,3-dioxolane
CID 102245349
2,3-dimethyl-2-prop-1-enyloxirane
CID 131852700
cis-(1S,3S)-2-bromo-1-ethynyl-1,3-dimethylcyclopropane
CID 131208160
4-ethynyl-2-methoxy-4,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide
CID 89446919
(1S,2R,6S)-1-ethynyl-2-methyl-7-oxabicyclo[4.1.0]heptane
CID 131857036

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-ethynyl-2,3-dimethyloxirane?
The IUPAC name of (2S,3S)-2-ethynyl-2,3-dimethyloxirane (CID 23262330) is (2S,3S)-2-ethynyl-2,3-dimethyloxirane.
What is the SMILES notation for (2S,3S)-2-ethynyl-2,3-dimethyloxirane?
The canonical SMILES for (2S,3S)-2-ethynyl-2,3-dimethyloxirane is C#C[C@]1(C)O[C@H]1C.
What is the InChIKey of (2S,3S)-2-ethynyl-2,3-dimethyloxirane?
The InChIKey is CXKCCKWCBIQXTA-WDSKDSINSA-N. The full InChI is InChI=1S/C6H8O/c1-4-6(3)5(2)7-6/h1,5H,2-3H3/t5-,6-/m0/s1.
What are the key properties of (2S,3S)-2-ethynyl-2,3-dimethyloxirane?
(2S,3S)-2-ethynyl-2,3-dimethyloxirane has a molecular weight of 96.13 g/mol, XLogP of 0.80, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-ethynyl-2,3-dimethyloxirane is sourced from PubChem (CID 23262330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).