[(2S,3R)-3-ethyloxiran-2-yl]-phenylmethanone

C11H12O2 — CID 10866861

IUPAC[(2S,3R)-3-ethyloxiran-2-yl]-phenylmethanone
SMILESCC[C@H]1O[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C11H12O2/c1-2-9-11(13-9)10(12)8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3/t9-,11+/m1/s1
InChIKeyHBQVDTYZMTUZFX-KOLCDFICSA-N
MW176.22 g/mol
LogP2.05
Rot. Bonds3

About [(2S,3R)-3-ethyloxiran-2-yl]-phenylmethanone

[(2S,3R)-3-ethyloxiran-2-yl]-phenylmethanone (PubChem CID 10866861) has the molecular formula C11H12O2 and a molecular weight of 176.22 g/mol. Its IUPAC name is [(2S,3R)-3-ethyloxiran-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S,3R)-3-ethyloxiran-2-yl]-phenylmethanone
PubChem CID10866861
Molecular FormulaC11H12O2
Molecular Weight176.22 g/mol
Exact Mass176.08
IUPAC Name[(2S,3R)-3-ethyloxiran-2-yl]-phenylmethanone
SMILESCC[C@H]1O[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C11H12O2/c1-2-9-11(13-9)10(12)8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3/t9-,11+/m1/s1
InChIKeyHBQVDTYZMTUZFX-KOLCDFICSA-N
XLogP2.05
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 52.05
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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Related Compounds

[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]-phenylmethanone
CID 101254811
phenyl-[3-(2-phenylethyl)oxiran-2-yl]methanone
CID 11021385
phenyl-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methanone
CID 146166302
[(2S,3R)-3-[4-[(2S,3S)-3-benzoyloxiran-2-yl]phenyl]oxiran-2-yl]-phenylmethanone
CID 135504692
phenyl-[(2S,3R)-3-phenyloxiran-2-yl]methanone
CID 728561
(2S,3S)-3-benzoyloxirane-2-carboxamide
CID 22806306
phenyl-[(2R,3S)-3-[(E)-prop-1-enyl]oxiran-2-yl]methanone
CID 131845340
[(2S,3S)-3-(2-bromophenyl)oxiran-2-yl]-phenylmethanone
CID 46245357
[(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-phenylmethanone
CID 12031052
[(2S,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-phenylmethanone
CID 765186
[(2R,3R)-3-(furan-2-yl)oxiran-2-yl]-phenylmethanone
CID 23268375
phenyl-(5-phenyl-2-propan-2-yl-1,3-dioxolan-4-yl)methanone
CID 67914032

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-ethyloxiran-2-yl]-phenylmethanone?
The IUPAC name of [(2S,3R)-3-ethyloxiran-2-yl]-phenylmethanone (CID 10866861) is [(2S,3R)-3-ethyloxiran-2-yl]-phenylmethanone.
What is the SMILES notation for [(2S,3R)-3-ethyloxiran-2-yl]-phenylmethanone?
The canonical SMILES for [(2S,3R)-3-ethyloxiran-2-yl]-phenylmethanone is CC[C@H]1O[C@@H]1C(=O)c1ccccc1.
What is the InChIKey of [(2S,3R)-3-ethyloxiran-2-yl]-phenylmethanone?
The InChIKey is HBQVDTYZMTUZFX-KOLCDFICSA-N. The full InChI is InChI=1S/C11H12O2/c1-2-9-11(13-9)10(12)8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3/t9-,11+/m1/s1.
What are the key properties of [(2S,3R)-3-ethyloxiran-2-yl]-phenylmethanone?
[(2S,3R)-3-ethyloxiran-2-yl]-phenylmethanone has a molecular weight of 176.22 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-ethyloxiran-2-yl]-phenylmethanone is sourced from PubChem (CID 10866861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).