(2S,3S)-2-methyl-3-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenyloxirane

C22H20O2S — CID 139038697

IUPAC(2S,3S)-2-methyl-3-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenyloxirane
SMILESCc1ccc([S@](=O)c2ccccc2[C@@H]2O[C@@]2(C)c2ccccc2)cc1
InChIInChI=1S/C22H20O2S/c1-16-12-14-18(15-13-16)25(23)20-11-7-6-10-19(20)21-22(2,24-21)17-8-4-3-5-9-17/h3-15,21H,1-2H3/t21-,22-,25-/m0/s1
InChIKeyCLFYEOZGQWIMBG-HWBMXIPRSA-N
MW348.47 g/mol
LogP5.15
Rot. Bonds4

About (2S,3S)-2-methyl-3-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenyloxirane

(2S,3S)-2-methyl-3-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenyloxirane (PubChem CID 139038697) has the molecular formula C22H20O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is (2S,3S)-2-methyl-3-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenyloxirane.

Molecular Properties

Compound Name(2S,3S)-2-methyl-3-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenyloxirane
PubChem CID139038697
Molecular FormulaC22H20O2S
Molecular Weight348.47 g/mol
Exact Mass348.12
IUPAC Name(2S,3S)-2-methyl-3-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenyloxirane
SMILESCc1ccc([S@](=O)c2ccccc2[C@@H]2O[C@@]2(C)c2ccccc2)cc1
InChIInChI=1S/C22H20O2S/c1-16-12-14-18(15-13-16)25(23)20-11-7-6-10-19(20)21-22(2,24-21)17-8-4-3-5-9-17/h3-15,21H,1-2H3/t21-,22-,25-/m0/s1
InChIKeyCLFYEOZGQWIMBG-HWBMXIPRSA-N
XLogP5.15
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.47
LogP ≤ 55.15
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)-2-deuterio-2-[2-(4-methylphenyl)sulfinylphenyl]oxirane
CID 102030626
(2R,3R)-2-methyl-2,3-diphenyloxirane
CID 11031103
trimethyl-[[2-(4-methylphenyl)sulfinylphenyl]methyl]silane
CID 85436146
1-methyl-2-[2-(4-methylphenyl)sulfinylphenyl]benzene
CID 102101536
1-fluoro-3-(4-methylphenyl)sulfinyl-2-phenylbenzene
CID 119025559
1-[(1R)-1-bromoethyl]-2-(4-methylphenyl)sulfinylbenzene
CID 102282736
1-(4-methylphenyl)sulfinyl-2-propylbenzene
CID 85436148
ethane;1-methyl-4-(4-methylphenyl)sulfinylbenzene
CID 91610736
2-[4-[4-(benzenesulfinyl)phenyl]phenyl]sulfinyl-1,4-dimethylbenzene
CID 59167193
1-[4-(2-cyclopropylphenyl)sulfinylphenyl]ethanol
CID 143136896
2-[2-(4-methylphenyl)sulfinylphenyl]-4-phenyl-4,5-dihydro-1,3-oxazole
CID 154727025
3,3-bis(4-methylphenyl)-5,5-diphenyldioxolane
CID 14493901

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-methyl-3-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenyloxirane?
The IUPAC name of (2S,3S)-2-methyl-3-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenyloxirane (CID 139038697) is (2S,3S)-2-methyl-3-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenyloxirane.
What is the SMILES notation for (2S,3S)-2-methyl-3-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenyloxirane?
The canonical SMILES for (2S,3S)-2-methyl-3-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenyloxirane is Cc1ccc([S@](=O)c2ccccc2[C@@H]2O[C@@]2(C)c2ccccc2)cc1.
What is the InChIKey of (2S,3S)-2-methyl-3-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenyloxirane?
The InChIKey is CLFYEOZGQWIMBG-HWBMXIPRSA-N. The full InChI is InChI=1S/C22H20O2S/c1-16-12-14-18(15-13-16)25(23)20-11-7-6-10-19(20)21-22(2,24-21)17-8-4-3-5-9-17/h3-15,21H,1-2H3/t21-,22-,25-/m0/s1.
What are the key properties of (2S,3S)-2-methyl-3-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenyloxirane?
(2S,3S)-2-methyl-3-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenyloxirane has a molecular weight of 348.47 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-methyl-3-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenyloxirane is sourced from PubChem (CID 139038697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).