[(2S)-3,3-dimethyloxiran-2-yl]-(4-methylphenyl)methanol

C12H16O2 — CID 88863243

IUPAC[(2S)-3,3-dimethyloxiran-2-yl]-(4-methylphenyl)methanol
SMILESCc1ccc(C(O)[C@@H]2OC2(C)C)cc1
InChIInChI=1S/C12H16O2/c1-8-4-6-9(7-5-8)10(13)11-12(2,3)14-11/h4-7,10-11,13H,1-3H3/t10?,11-/m0/s1
InChIKeyPUYFRWKVLYVNMK-DTIOYNMSSA-N
MW192.26 g/mol
LogP2.21
Rot. Bonds2

About [(2S)-3,3-dimethyloxiran-2-yl]-(4-methylphenyl)methanol

[(2S)-3,3-dimethyloxiran-2-yl]-(4-methylphenyl)methanol (PubChem CID 88863243) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is [(2S)-3,3-dimethyloxiran-2-yl]-(4-methylphenyl)methanol.

Molecular Properties

Compound Name[(2S)-3,3-dimethyloxiran-2-yl]-(4-methylphenyl)methanol
PubChem CID88863243
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name[(2S)-3,3-dimethyloxiran-2-yl]-(4-methylphenyl)methanol
SMILESCc1ccc(C(O)[C@@H]2OC2(C)C)cc1
InChIInChI=1S/C12H16O2/c1-8-4-6-9(7-5-8)10(13)11-12(2,3)14-11/h4-7,10-11,13H,1-3H3/t10?,11-/m0/s1
InChIKeyPUYFRWKVLYVNMK-DTIOYNMSSA-N
XLogP2.21
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(2S)-3,3-dimethyloxiran-2-yl]-(4-methylphenyl)methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Fenipentol
CID 3338
1-Phenyl-1,2-ethanediol
CID 7149
p,alpha-DIMETHYLBENZYL ALCOHOL
CID 10817
p-Bis(2-hydroxyisopropyl)benzene
CID 18062
1,2-Propanediol, 1,1-diphenyl-
CID 2748265
1-(4-Isobutylphenyl)ethanol
CID 181654
(1R)-(-)-1-Phenylethane-1,2-diol
CID 2724621
fenipentol, (S)-
CID 6992754
4-Ethylbenzyl alcohol
CID 13034
(3-Phenyloxiranyl)methanol
CID 89553
1-p-Tolylethanol, (+)-
CID 6999807
Benzenemethanol, alpha-(ethoxymethyl)-
CID 90768

Frequently Asked Questions

What is the IUPAC name of [(2S)-3,3-dimethyloxiran-2-yl]-(4-methylphenyl)methanol?
The IUPAC name of [(2S)-3,3-dimethyloxiran-2-yl]-(4-methylphenyl)methanol (CID 88863243) is [(2S)-3,3-dimethyloxiran-2-yl]-(4-methylphenyl)methanol.
What is the SMILES notation for [(2S)-3,3-dimethyloxiran-2-yl]-(4-methylphenyl)methanol?
The canonical SMILES for [(2S)-3,3-dimethyloxiran-2-yl]-(4-methylphenyl)methanol is Cc1ccc(C(O)[C@@H]2OC2(C)C)cc1.
What is the InChIKey of [(2S)-3,3-dimethyloxiran-2-yl]-(4-methylphenyl)methanol?
The InChIKey is PUYFRWKVLYVNMK-DTIOYNMSSA-N. The full InChI is InChI=1S/C12H16O2/c1-8-4-6-9(7-5-8)10(13)11-12(2,3)14-11/h4-7,10-11,13H,1-3H3/t10?,11-/m0/s1.
What are the key properties of [(2S)-3,3-dimethyloxiran-2-yl]-(4-methylphenyl)methanol?
[(2S)-3,3-dimethyloxiran-2-yl]-(4-methylphenyl)methanol has a molecular weight of 192.26 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3,3-dimethyloxiran-2-yl]-(4-methylphenyl)methanol is sourced from PubChem (CID 88863243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).