(2R)-2-[4-(trifluoromethylsulfanyl)phenyl]oxirane

C9H7F3OS — CID 101402309

IUPAC(2R)-2-[4-(trifluoromethylsulfanyl)phenyl]oxirane
SMILESFC(F)(F)Sc1ccc([C@@H]2CO2)cc1
InChIInChI=1S/C9H7F3OS/c10-9(11,12)14-7-3-1-6(2-4-7)8-5-13-8/h1-4,8H,5H2/t8-/m0/s1
InChIKeyAPTAYJLKATVXKM-QMMMGPOBSA-N
MW220.22 g/mol
LogP3.37
Rot. Bonds2

About (2R)-2-[4-(trifluoromethylsulfanyl)phenyl]oxirane

(2R)-2-[4-(trifluoromethylsulfanyl)phenyl]oxirane (PubChem CID 101402309) has the molecular formula C9H7F3OS and a molecular weight of 220.22 g/mol. Its IUPAC name is (2R)-2-[4-(trifluoromethylsulfanyl)phenyl]oxirane.

Molecular Properties

Compound Name(2R)-2-[4-(trifluoromethylsulfanyl)phenyl]oxirane
PubChem CID101402309
Molecular FormulaC9H7F3OS
Molecular Weight220.22 g/mol
Exact Mass220.02
IUPAC Name(2R)-2-[4-(trifluoromethylsulfanyl)phenyl]oxirane
SMILESFC(F)(F)Sc1ccc([C@@H]2CO2)cc1
InChIInChI=1S/C9H7F3OS/c10-9(11,12)14-7-3-1-6(2-4-7)8-5-13-8/h1-4,8H,5H2/t8-/m0/s1
InChIKeyAPTAYJLKATVXKM-QMMMGPOBSA-N
XLogP3.37
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 53.37
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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(trifluoromethylsulfanyl)phenyl]oxirane?
The IUPAC name of (2R)-2-[4-(trifluoromethylsulfanyl)phenyl]oxirane (CID 101402309) is (2R)-2-[4-(trifluoromethylsulfanyl)phenyl]oxirane.
What is the SMILES notation for (2R)-2-[4-(trifluoromethylsulfanyl)phenyl]oxirane?
The canonical SMILES for (2R)-2-[4-(trifluoromethylsulfanyl)phenyl]oxirane is FC(F)(F)Sc1ccc([C@@H]2CO2)cc1.
What is the InChIKey of (2R)-2-[4-(trifluoromethylsulfanyl)phenyl]oxirane?
The InChIKey is APTAYJLKATVXKM-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H7F3OS/c10-9(11,12)14-7-3-1-6(2-4-7)8-5-13-8/h1-4,8H,5H2/t8-/m0/s1.
What are the key properties of (2R)-2-[4-(trifluoromethylsulfanyl)phenyl]oxirane?
(2R)-2-[4-(trifluoromethylsulfanyl)phenyl]oxirane has a molecular weight of 220.22 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(trifluoromethylsulfanyl)phenyl]oxirane is sourced from PubChem (CID 101402309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).