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

C12H14F2O2S — CID 134928053

IUPAC(2R)-2-(2,2-difluoroethyl)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxirane
SMILESCc1ccc([S@](=O)C[C@@]2(CC(F)F)CO2)cc1
InChIInChI=1S/C12H14F2O2S/c1-9-2-4-10(5-3-9)17(15)8-12(7-16-12)6-11(13)14/h2-5,11H,6-8H2,1H3/t12-,17-/m1/s1
InChIKeyOZGZAGHRVQONMB-SJKOYZFVSA-N
MW260.31 g/mol
LogP2.53
Rot. Bonds5

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

(2R)-2-(2,2-difluoroethyl)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxirane (PubChem CID 134928053) has the molecular formula C12H14F2O2S and a molecular weight of 260.31 g/mol. Its IUPAC name is (2R)-2-(2,2-difluoroethyl)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxirane.

Molecular Properties

Compound Name(2R)-2-(2,2-difluoroethyl)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxirane
PubChem CID134928053
Molecular FormulaC12H14F2O2S
Molecular Weight260.31 g/mol
Exact Mass260.07
IUPAC Name(2R)-2-(2,2-difluoroethyl)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxirane
SMILESCc1ccc([S@](=O)C[C@@]2(CC(F)F)CO2)cc1
InChIInChI=1S/C12H14F2O2S/c1-9-2-4-10(5-3-9)17(15)8-12(7-16-12)6-11(13)14/h2-5,11H,6-8H2,1H3/t12-,17-/m1/s1
InChIKeyOZGZAGHRVQONMB-SJKOYZFVSA-N
XLogP2.53
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R)-2-(2,2-difluoroethyl)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxirane with MolForge

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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-(2,2-difluoroethyl)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxirane?
The IUPAC name of (2R)-2-(2,2-difluoroethyl)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxirane (CID 134928053) is (2R)-2-(2,2-difluoroethyl)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxirane.
What is the SMILES notation for (2R)-2-(2,2-difluoroethyl)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxirane?
The canonical SMILES for (2R)-2-(2,2-difluoroethyl)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxirane is Cc1ccc([S@](=O)C[C@@]2(CC(F)F)CO2)cc1.
What is the InChIKey of (2R)-2-(2,2-difluoroethyl)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxirane?
The InChIKey is OZGZAGHRVQONMB-SJKOYZFVSA-N. The full InChI is InChI=1S/C12H14F2O2S/c1-9-2-4-10(5-3-9)17(15)8-12(7-16-12)6-11(13)14/h2-5,11H,6-8H2,1H3/t12-,17-/m1/s1.
What are the key properties of (2R)-2-(2,2-difluoroethyl)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxirane?
(2R)-2-(2,2-difluoroethyl)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxirane has a molecular weight of 260.31 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,2-difluoroethyl)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxirane is sourced from PubChem (CID 134928053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).