(2S)-2-tert-butyloxirane

C6H12O — CID 7005022

IUPAC(2S)-2-tert-butyloxirane
SMILESCC(C)(C)[C@H]1CO1
InChIInChI=1S/C6H12O/c1-6(2,3)5-4-7-5/h5H,4H2,1-3H3/t5-/m1/s1
InChIKeyHEAYDCIZOFDHRM-RXMQYKEDSA-N
MW100.16 g/mol
LogP1.43
Rot. Bonds

About (2S)-2-tert-butyloxirane

(2S)-2-tert-butyloxirane (PubChem CID 7005022) has the molecular formula C6H12O and a molecular weight of 100.16 g/mol. Its IUPAC name is (2S)-2-tert-butyloxirane.

Molecular Properties

Compound Name(2S)-2-tert-butyloxirane
PubChem CID7005022
Molecular FormulaC6H12O
Molecular Weight100.16 g/mol
Exact Mass100.09
IUPAC Name(2S)-2-tert-butyloxirane
SMILESCC(C)(C)[C@H]1CO1
InChIInChI=1S/C6H12O/c1-6(2,3)5-4-7-5/h5H,4H2,1-3H3/t5-/m1/s1
InChIKeyHEAYDCIZOFDHRM-RXMQYKEDSA-N
XLogP1.43
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.16
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyloxirane?
The IUPAC name of (2S)-2-tert-butyloxirane (CID 7005022) is (2S)-2-tert-butyloxirane.
What is the SMILES notation for (2S)-2-tert-butyloxirane?
The canonical SMILES for (2S)-2-tert-butyloxirane is CC(C)(C)[C@H]1CO1.
What is the InChIKey of (2S)-2-tert-butyloxirane?
The InChIKey is HEAYDCIZOFDHRM-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H12O/c1-6(2,3)5-4-7-5/h5H,4H2,1-3H3/t5-/m1/s1.
What are the key properties of (2S)-2-tert-butyloxirane?
(2S)-2-tert-butyloxirane has a molecular weight of 100.16 g/mol, XLogP of 1.43, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyloxirane is sourced from PubChem (CID 7005022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).