(2S,3R)-2-butyl-3-ethynyloxirane

C8H12O — CID 134879268

IUPAC(2S,3R)-2-butyl-3-ethynyloxirane
SMILESC#C[C@H]1O[C@H]1CCCC
InChIInChI=1S/C8H12O/c1-3-5-6-8-7(4-2)9-8/h2,7-8H,3,5-6H2,1H3/t7-,8+/m1/s1
InChIKeySNULCQAVKCLNTD-SFYZADRCSA-N
MW124.18 g/mol
LogP1.58
Rot. Bonds3

About (2S,3R)-2-butyl-3-ethynyloxirane

(2S,3R)-2-butyl-3-ethynyloxirane (PubChem CID 134879268) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is (2S,3R)-2-butyl-3-ethynyloxirane.

Molecular Properties

Compound Name(2S,3R)-2-butyl-3-ethynyloxirane
PubChem CID134879268
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name(2S,3R)-2-butyl-3-ethynyloxirane
SMILESC#C[C@H]1O[C@H]1CCCC
InChIInChI=1S/C8H12O/c1-3-5-6-8-7(4-2)9-8/h2,7-8H,3,5-6H2,1H3/t7-,8+/m1/s1
InChIKeySNULCQAVKCLNTD-SFYZADRCSA-N
XLogP1.58
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 51.58
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'}

Analyze (2S,3R)-2-butyl-3-ethynyloxirane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-butyl-3-ethynyloxirane?
The IUPAC name of (2S,3R)-2-butyl-3-ethynyloxirane (CID 134879268) is (2S,3R)-2-butyl-3-ethynyloxirane.
What is the SMILES notation for (2S,3R)-2-butyl-3-ethynyloxirane?
The canonical SMILES for (2S,3R)-2-butyl-3-ethynyloxirane is C#C[C@H]1O[C@H]1CCCC.
What is the InChIKey of (2S,3R)-2-butyl-3-ethynyloxirane?
The InChIKey is SNULCQAVKCLNTD-SFYZADRCSA-N. The full InChI is InChI=1S/C8H12O/c1-3-5-6-8-7(4-2)9-8/h2,7-8H,3,5-6H2,1H3/t7-,8+/m1/s1.
What are the key properties of (2S,3R)-2-butyl-3-ethynyloxirane?
(2S,3R)-2-butyl-3-ethynyloxirane has a molecular weight of 124.18 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-butyl-3-ethynyloxirane is sourced from PubChem (CID 134879268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).