(2-methylphenyl)-[(2S,3S)-3-phenyloxiran-2-yl]methanone

C16H14O2 — CID 94036635

IUPAC(2-methylphenyl)-[(2S,3S)-3-phenyloxiran-2-yl]methanone
SMILESCc1ccccc1C(=O)[C@H]1O[C@H]1c1ccccc1
InChIInChI=1S/C16H14O2/c1-11-7-5-6-10-13(11)14(17)16-15(18-16)12-8-3-2-4-9-12/h2-10,15-16H,1H3/t15-,16+/m0/s1
InChIKeyJKFABLSQTUYOLQ-JKSUJKDBSA-N
MW238.29 g/mol
LogP3.32
Rot. Bonds3

About (2-methylphenyl)-[(2S,3S)-3-phenyloxiran-2-yl]methanone

(2-methylphenyl)-[(2S,3S)-3-phenyloxiran-2-yl]methanone (PubChem CID 94036635) has the molecular formula C16H14O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is (2-methylphenyl)-[(2S,3S)-3-phenyloxiran-2-yl]methanone.

Molecular Properties

Compound Name(2-methylphenyl)-[(2S,3S)-3-phenyloxiran-2-yl]methanone
PubChem CID94036635
Molecular FormulaC16H14O2
Molecular Weight238.29 g/mol
Exact Mass238.10
IUPAC Name(2-methylphenyl)-[(2S,3S)-3-phenyloxiran-2-yl]methanone
SMILESCc1ccccc1C(=O)[C@H]1O[C@H]1c1ccccc1
InChIInChI=1S/C16H14O2/c1-11-7-5-6-10-13(11)14(17)16-15(18-16)12-8-3-2-4-9-12/h2-10,15-16H,1H3/t15-,16+/m0/s1
InChIKeyJKFABLSQTUYOLQ-JKSUJKDBSA-N
XLogP3.32
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 53.32
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

(2-hydroxyphenyl)-(3-phenyloxiran-2-yl)methanone
CID 578625
(2-aminophenyl)-[(2R,3S)-3-phenyloxiran-2-yl]methanone
CID 11139205
phenyl-[(2S,3R)-3-phenyloxiran-2-yl]methanone
CID 728561
(3-phenyloxiran-2-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 138963219
(2S,3S)-3-phenyloxirane-2-carboxylic acid
CID 906621
[(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-phenylmethanone
CID 12031052
CID 131880928
CID 131880928
potassium 3-phenyloxirane-2-carboxylic acid
CID 54603648
3-[(2S,3R)-3-phenyloxirane-2-carbonyl]chromen-2-one
CID 11231641
(2R,3S)-3-phenyloxirane-2-carboxamide
CID 10931765
(2S,3S)-3-phenyloxirane-2-carbonyl chloride
CID 45081515
(4-bromophenyl)-(3-phenyloxiran-2-yl)methanone
CID 12665544

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)-[(2S,3S)-3-phenyloxiran-2-yl]methanone?
The IUPAC name of (2-methylphenyl)-[(2S,3S)-3-phenyloxiran-2-yl]methanone (CID 94036635) is (2-methylphenyl)-[(2S,3S)-3-phenyloxiran-2-yl]methanone.
What is the SMILES notation for (2-methylphenyl)-[(2S,3S)-3-phenyloxiran-2-yl]methanone?
The canonical SMILES for (2-methylphenyl)-[(2S,3S)-3-phenyloxiran-2-yl]methanone is Cc1ccccc1C(=O)[C@H]1O[C@H]1c1ccccc1.
What is the InChIKey of (2-methylphenyl)-[(2S,3S)-3-phenyloxiran-2-yl]methanone?
The InChIKey is JKFABLSQTUYOLQ-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H14O2/c1-11-7-5-6-10-13(11)14(17)16-15(18-16)12-8-3-2-4-9-12/h2-10,15-16H,1H3/t15-,16+/m0/s1.
What are the key properties of (2-methylphenyl)-[(2S,3S)-3-phenyloxiran-2-yl]methanone?
(2-methylphenyl)-[(2S,3S)-3-phenyloxiran-2-yl]methanone has a molecular weight of 238.29 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)-[(2S,3S)-3-phenyloxiran-2-yl]methanone is sourced from PubChem (CID 94036635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).