(2S)-2-[[(1R)-1-(4-methylphenyl)ethoxy]methyl]oxirane

C12H16O2 — CID 97180239

IUPAC(2S)-2-[[(1R)-1-(4-methylphenyl)ethoxy]methyl]oxirane
SMILESCc1ccc([C@@H](C)OC[C@@H]2CO2)cc1
InChIInChI=1S/C12H16O2/c1-9-3-5-11(6-4-9)10(2)13-7-12-8-14-12/h3-6,10,12H,7-8H2,1-2H3/t10-,12-/m1/s1
InChIKeyQRKHBQBDKLPLFS-ZYHUDNBSSA-N
MW192.26 g/mol
LogP2.47
Rot. Bonds4

About (2S)-2-[[(1R)-1-(4-methylphenyl)ethoxy]methyl]oxirane

(2S)-2-[[(1R)-1-(4-methylphenyl)ethoxy]methyl]oxirane (PubChem CID 97180239) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (2S)-2-[[(1R)-1-(4-methylphenyl)ethoxy]methyl]oxirane.

Molecular Properties

Compound Name(2S)-2-[[(1R)-1-(4-methylphenyl)ethoxy]methyl]oxirane
PubChem CID97180239
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(2S)-2-[[(1R)-1-(4-methylphenyl)ethoxy]methyl]oxirane
SMILESCc1ccc([C@@H](C)OC[C@@H]2CO2)cc1
InChIInChI=1S/C12H16O2/c1-9-3-5-11(6-4-9)10(2)13-7-12-8-14-12/h3-6,10,12H,7-8H2,1-2H3/t10-,12-/m1/s1
InChIKeyQRKHBQBDKLPLFS-ZYHUDNBSSA-N
XLogP2.47
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[[(1R)-1-(4-methylphenyl)ethoxy]methyl]oxirane?
The IUPAC name of (2S)-2-[[(1R)-1-(4-methylphenyl)ethoxy]methyl]oxirane (CID 97180239) is (2S)-2-[[(1R)-1-(4-methylphenyl)ethoxy]methyl]oxirane.
What is the SMILES notation for (2S)-2-[[(1R)-1-(4-methylphenyl)ethoxy]methyl]oxirane?
The canonical SMILES for (2S)-2-[[(1R)-1-(4-methylphenyl)ethoxy]methyl]oxirane is Cc1ccc([C@@H](C)OC[C@@H]2CO2)cc1.
What is the InChIKey of (2S)-2-[[(1R)-1-(4-methylphenyl)ethoxy]methyl]oxirane?
The InChIKey is QRKHBQBDKLPLFS-ZYHUDNBSSA-N. The full InChI is InChI=1S/C12H16O2/c1-9-3-5-11(6-4-9)10(2)13-7-12-8-14-12/h3-6,10,12H,7-8H2,1-2H3/t10-,12-/m1/s1.
What are the key properties of (2S)-2-[[(1R)-1-(4-methylphenyl)ethoxy]methyl]oxirane?
(2S)-2-[[(1R)-1-(4-methylphenyl)ethoxy]methyl]oxirane has a molecular weight of 192.26 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R)-1-(4-methylphenyl)ethoxy]methyl]oxirane is sourced from PubChem (CID 97180239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).