(2R)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(2,2,2-trifluoroethyl)oxirane

C12H13F3O2S — CID 134928163

IUPAC(2R)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(2,2,2-trifluoroethyl)oxirane
SMILESCc1ccc([S@](=O)C[C@@]2(CC(F)(F)F)CO2)cc1
InChIInChI=1S/C12H13F3O2S/c1-9-2-4-10(5-3-9)18(16)8-11(7-17-11)6-12(13,14)15/h2-5H,6-8H2,1H3/t11-,18-/m1/s1
InChIKeyAEBUYXFCMZQEIY-ADLMAVQZSA-N
MW278.30 g/mol
LogP2.82
Rot. Bonds4

About (2R)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(2,2,2-trifluoroethyl)oxirane

(2R)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(2,2,2-trifluoroethyl)oxirane (PubChem CID 134928163) has the molecular formula C12H13F3O2S and a molecular weight of 278.30 g/mol. Its IUPAC name is (2R)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(2,2,2-trifluoroethyl)oxirane.

Molecular Properties

Compound Name(2R)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(2,2,2-trifluoroethyl)oxirane
PubChem CID134928163
Molecular FormulaC12H13F3O2S
Molecular Weight278.30 g/mol
Exact Mass278.06
IUPAC Name(2R)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(2,2,2-trifluoroethyl)oxirane
SMILESCc1ccc([S@](=O)C[C@@]2(CC(F)(F)F)CO2)cc1
InChIInChI=1S/C12H13F3O2S/c1-9-2-4-10(5-3-9)18(16)8-11(7-17-11)6-12(13,14)15/h2-5H,6-8H2,1H3/t11-,18-/m1/s1
InChIKeyAEBUYXFCMZQEIY-ADLMAVQZSA-N
XLogP2.82
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.82
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-(3-Methylphenyl)sulfonyloxirane
CID 71659903
(e)-Trifluoromethyl-2-tosylethene
CID 70231762
3,3,3-Trifluoro-1-(p-tolylsulfonyl)-2-propanone
CID 72196320
Difluoromethyl p-tolyl sulfoxide
CID 586872
(2S)-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 10488905
(2S)-1,1-difluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 10489870
1-[(R)-[(E)-3,3-difluorobut-1-enyl]sulfinyl]-4-methylbenzene
CID 10513646
Ctk3H9773
CID 10657326
1-methyl-4-[(R)-[(E)-3,3,3-trifluoroprop-1-enyl]sulfinyl]benzene
CID 10933393
1,1,1-trifluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-one
CID 10988687
(2S)-1,1,1-trifluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 11779969
(2R)-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 13624105

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(2,2,2-trifluoroethyl)oxirane?
The IUPAC name of (2R)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(2,2,2-trifluoroethyl)oxirane (CID 134928163) is (2R)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(2,2,2-trifluoroethyl)oxirane.
What is the SMILES notation for (2R)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(2,2,2-trifluoroethyl)oxirane?
The canonical SMILES for (2R)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(2,2,2-trifluoroethyl)oxirane is Cc1ccc([S@](=O)C[C@@]2(CC(F)(F)F)CO2)cc1.
What is the InChIKey of (2R)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(2,2,2-trifluoroethyl)oxirane?
The InChIKey is AEBUYXFCMZQEIY-ADLMAVQZSA-N. The full InChI is InChI=1S/C12H13F3O2S/c1-9-2-4-10(5-3-9)18(16)8-11(7-17-11)6-12(13,14)15/h2-5H,6-8H2,1H3/t11-,18-/m1/s1.
What are the key properties of (2R)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(2,2,2-trifluoroethyl)oxirane?
(2R)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(2,2,2-trifluoroethyl)oxirane has a molecular weight of 278.30 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(2,2,2-trifluoroethyl)oxirane is sourced from PubChem (CID 134928163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).