1-[(2R,3S)-3-(4-chlorophenyl)oxiran-2-yl]ethanone

C10H9ClO2 — CID 101197056

IUPAC1-[(2R,3S)-3-(4-chlorophenyl)oxiran-2-yl]ethanone
SMILESCC(=O)[C@@H]1O[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C10H9ClO2/c1-6(12)9-10(13-9)7-2-4-8(11)5-3-7/h2-5,9-10H,1H3/t9-,10-/m0/s1
InChIKeyAFZGEZWDLUFGQN-UWVGGRQHSA-N
MW196.63 g/mol
LogP2.37
Rot. Bonds2

About 1-[(2R,3S)-3-(4-chlorophenyl)oxiran-2-yl]ethanone

1-[(2R,3S)-3-(4-chlorophenyl)oxiran-2-yl]ethanone (PubChem CID 101197056) has the molecular formula C10H9ClO2 and a molecular weight of 196.63 g/mol. Its IUPAC name is 1-[(2R,3S)-3-(4-chlorophenyl)oxiran-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3S)-3-(4-chlorophenyl)oxiran-2-yl]ethanone
PubChem CID101197056
Molecular FormulaC10H9ClO2
Molecular Weight196.63 g/mol
Exact Mass196.03
IUPAC Name1-[(2R,3S)-3-(4-chlorophenyl)oxiran-2-yl]ethanone
SMILESCC(=O)[C@@H]1O[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C10H9ClO2/c1-6(12)9-10(13-9)7-2-4-8(11)5-3-7/h2-5,9-10H,1H3/t9-,10-/m0/s1
InChIKeyAFZGEZWDLUFGQN-UWVGGRQHSA-N
XLogP2.37
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.63
LogP ≤ 52.37
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

ethyl (2R,4R,5R)-2,5-bis(4-chlorophenyl)-1,3-dioxolane-4-carboxylate
CID 23239564
3-[(2S,3R)-3-(4-chlorophenyl)oxirane-2-carbonyl]chromen-2-one
CID 11198188
(2R,3R,5S,6S)-2,6-bis(4-chlorophenyl)-3,5-dimethyloxan-4-ol
CID 139065834
(2S,3S)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)oxirane
CID 101333877
(2S,3S)-3-phenyloxirane-2-carbonyl chloride
CID 45081515
1-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]ethanone
CID 1475633
(2R,3R)-3-(4-methylphenyl)oxirane-2-carboxamide
CID 135544950
(4-methylphenyl)-[3-(4-methylphenyl)oxiran-2-yl]methanone
CID 159142458
[(2S,3R)-3-[4-[(2S,3S)-3-benzoyloxiran-2-yl]phenyl]oxiran-2-yl]-phenylmethanone
CID 135504692
methyl 5-(4-chlorophenyl)-2-sulfanylidene-1,3-dioxolane-4-carboxylate
CID 10730924
[3-(4-chlorophenyl)oxiran-2-yl]-phenylmethanone;(E)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one;ethene
CID 158978900
[3-(4-hydroxyphenyl)oxirane-2-carbonyl]oxidanium
CID 163993714

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-3-(4-chlorophenyl)oxiran-2-yl]ethanone?
The IUPAC name of 1-[(2R,3S)-3-(4-chlorophenyl)oxiran-2-yl]ethanone (CID 101197056) is 1-[(2R,3S)-3-(4-chlorophenyl)oxiran-2-yl]ethanone.
What is the SMILES notation for 1-[(2R,3S)-3-(4-chlorophenyl)oxiran-2-yl]ethanone?
The canonical SMILES for 1-[(2R,3S)-3-(4-chlorophenyl)oxiran-2-yl]ethanone is CC(=O)[C@@H]1O[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 1-[(2R,3S)-3-(4-chlorophenyl)oxiran-2-yl]ethanone?
The InChIKey is AFZGEZWDLUFGQN-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H9ClO2/c1-6(12)9-10(13-9)7-2-4-8(11)5-3-7/h2-5,9-10H,1H3/t9-,10-/m0/s1.
What are the key properties of 1-[(2R,3S)-3-(4-chlorophenyl)oxiran-2-yl]ethanone?
1-[(2R,3S)-3-(4-chlorophenyl)oxiran-2-yl]ethanone has a molecular weight of 196.63 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-3-(4-chlorophenyl)oxiran-2-yl]ethanone is sourced from PubChem (CID 101197056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).