2-[ethylsulfanyl(difluoro)methyl]-2-[4-(trifluoromethyl)phenyl]oxirane

C12H11F5OS — CID 15523618

IUPAC2-[ethylsulfanyl(difluoro)methyl]-2-[4-(trifluoromethyl)phenyl]oxirane
SMILESCCSC(F)(F)C1(c2ccc(C(F)(F)F)cc2)CO1
InChIInChI=1S/C12H11F5OS/c1-2-19-12(16,17)10(7-18-10)8-3-5-9(6-4-8)11(13,14)15/h3-6H,2,7H2,1H3
InChIKeyZDXAYYJSLVKSFY-UHFFFAOYSA-N
MW298.28 g/mol
LogP4.28
Rot. Bonds4

About 2-[ethylsulfanyl(difluoro)methyl]-2-[4-(trifluoromethyl)phenyl]oxirane

2-[ethylsulfanyl(difluoro)methyl]-2-[4-(trifluoromethyl)phenyl]oxirane (PubChem CID 15523618) has the molecular formula C12H11F5OS and a molecular weight of 298.28 g/mol. Its IUPAC name is 2-[ethylsulfanyl(difluoro)methyl]-2-[4-(trifluoromethyl)phenyl]oxirane.

Molecular Properties

Compound Name2-[ethylsulfanyl(difluoro)methyl]-2-[4-(trifluoromethyl)phenyl]oxirane
PubChem CID15523618
Molecular FormulaC12H11F5OS
Molecular Weight298.28 g/mol
Exact Mass298.05
IUPAC Name2-[ethylsulfanyl(difluoro)methyl]-2-[4-(trifluoromethyl)phenyl]oxirane
SMILESCCSC(F)(F)C1(c2ccc(C(F)(F)F)cc2)CO1
InChIInChI=1S/C12H11F5OS/c1-2-19-12(16,17)10(7-18-10)8-3-5-9(6-4-8)11(13,14)15/h3-6H,2,7H2,1H3
InChIKeyZDXAYYJSLVKSFY-UHFFFAOYSA-N
XLogP4.28
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 54.28
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-[2-(4-methylsulfanylphenoxy)propan-2-yl]-2-[4-(trifluoromethyl)phenyl]oxirane
CID 139613755
3-methyl-3-[4-(trifluoromethyl)phenyl]oxazetidine
CID 91385555
azane;1-(1-methylcyclopropyl)-4-(trifluoromethyl)benzene
CID 66801661
ethane;1-[4-(trifluoromethyl)phenyl]cyclopropan-1-amine
CID 145295879
1-(1-chlorocyclopropyl)-4-(trifluoromethyl)benzene
CID 69409357
(2R)-2-methyl-2-[4-(trifluoromethyl)phenyl]-3H-furan
CID 132563621
2-tert-butyl-2-[4-(trifluoromethyl)phenyl]adamantane
CID 15354982
1-(propylsulfanylmethyl)-4-(trifluoromethyl)benzene
CID 152973015
1-[1-(methylsulfanyloxymethyl)cyclopentyl]-4-(trifluoromethyl)benzene
CID 123439070
1,3,5,7-tetrakis[4-[4-(trifluoromethyl)phenyl]phenyl]adamantane
CID 56647379
ethyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate
CID 3311
(2S)-2-[4-(trifluoromethyl)phenyl]butan-2-ol
CID 138977962

Frequently Asked Questions

What is the IUPAC name of 2-[ethylsulfanyl(difluoro)methyl]-2-[4-(trifluoromethyl)phenyl]oxirane?
The IUPAC name of 2-[ethylsulfanyl(difluoro)methyl]-2-[4-(trifluoromethyl)phenyl]oxirane (CID 15523618) is 2-[ethylsulfanyl(difluoro)methyl]-2-[4-(trifluoromethyl)phenyl]oxirane.
What is the SMILES notation for 2-[ethylsulfanyl(difluoro)methyl]-2-[4-(trifluoromethyl)phenyl]oxirane?
The canonical SMILES for 2-[ethylsulfanyl(difluoro)methyl]-2-[4-(trifluoromethyl)phenyl]oxirane is CCSC(F)(F)C1(c2ccc(C(F)(F)F)cc2)CO1.
What is the InChIKey of 2-[ethylsulfanyl(difluoro)methyl]-2-[4-(trifluoromethyl)phenyl]oxirane?
The InChIKey is ZDXAYYJSLVKSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F5OS/c1-2-19-12(16,17)10(7-18-10)8-3-5-9(6-4-8)11(13,14)15/h3-6H,2,7H2,1H3.
What are the key properties of 2-[ethylsulfanyl(difluoro)methyl]-2-[4-(trifluoromethyl)phenyl]oxirane?
2-[ethylsulfanyl(difluoro)methyl]-2-[4-(trifluoromethyl)phenyl]oxirane has a molecular weight of 298.28 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethylsulfanyl(difluoro)methyl]-2-[4-(trifluoromethyl)phenyl]oxirane is sourced from PubChem (CID 15523618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).