2-[2-(4-methylsulfanylphenoxy)propan-2-yl]-2-[4-(trifluoromethyl)phenyl]oxirane

C19H19F3O2S — CID 139613755

IUPAC2-[2-(4-methylsulfanylphenoxy)propan-2-yl]-2-[4-(trifluoromethyl)phenyl]oxirane
SMILESCSc1ccc(OC(C)(C)C2(c3ccc(C(F)(F)F)cc3)CO2)cc1
InChIInChI=1S/C19H19F3O2S/c1-17(2,24-15-8-10-16(25-3)11-9-15)18(12-23-18)13-4-6-14(7-5-13)19(20,21)22/h4-11H,12H2,1-3H3
InChIKeyFUERPBFONBHJLD-UHFFFAOYSA-N
MW368.42 g/mol
LogP5.51
Rot. Bonds5

About 2-[2-(4-methylsulfanylphenoxy)propan-2-yl]-2-[4-(trifluoromethyl)phenyl]oxirane

2-[2-(4-methylsulfanylphenoxy)propan-2-yl]-2-[4-(trifluoromethyl)phenyl]oxirane (PubChem CID 139613755) has the molecular formula C19H19F3O2S and a molecular weight of 368.42 g/mol. Its IUPAC name is 2-[2-(4-methylsulfanylphenoxy)propan-2-yl]-2-[4-(trifluoromethyl)phenyl]oxirane.

Molecular Properties

Compound Name2-[2-(4-methylsulfanylphenoxy)propan-2-yl]-2-[4-(trifluoromethyl)phenyl]oxirane
PubChem CID139613755
Molecular FormulaC19H19F3O2S
Molecular Weight368.42 g/mol
Exact Mass368.11
IUPAC Name2-[2-(4-methylsulfanylphenoxy)propan-2-yl]-2-[4-(trifluoromethyl)phenyl]oxirane
SMILESCSc1ccc(OC(C)(C)C2(c3ccc(C(F)(F)F)cc3)CO2)cc1
InChIInChI=1S/C19H19F3O2S/c1-17(2,24-15-8-10-16(25-3)11-9-15)18(12-23-18)13-4-6-14(7-5-13)19(20,21)22/h4-11H,12H2,1-3H3
InChIKeyFUERPBFONBHJLD-UHFFFAOYSA-N
XLogP5.51
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.42
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[2-(4-methylsulfanylphenoxy)propan-2-yl]-2-[4-(trifluoromethyl)phenyl]oxirane?
The IUPAC name of 2-[2-(4-methylsulfanylphenoxy)propan-2-yl]-2-[4-(trifluoromethyl)phenyl]oxirane (CID 139613755) is 2-[2-(4-methylsulfanylphenoxy)propan-2-yl]-2-[4-(trifluoromethyl)phenyl]oxirane.
What is the SMILES notation for 2-[2-(4-methylsulfanylphenoxy)propan-2-yl]-2-[4-(trifluoromethyl)phenyl]oxirane?
The canonical SMILES for 2-[2-(4-methylsulfanylphenoxy)propan-2-yl]-2-[4-(trifluoromethyl)phenyl]oxirane is CSc1ccc(OC(C)(C)C2(c3ccc(C(F)(F)F)cc3)CO2)cc1.
What is the InChIKey of 2-[2-(4-methylsulfanylphenoxy)propan-2-yl]-2-[4-(trifluoromethyl)phenyl]oxirane?
The InChIKey is FUERPBFONBHJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3O2S/c1-17(2,24-15-8-10-16(25-3)11-9-15)18(12-23-18)13-4-6-14(7-5-13)19(20,21)22/h4-11H,12H2,1-3H3.
What are the key properties of 2-[2-(4-methylsulfanylphenoxy)propan-2-yl]-2-[4-(trifluoromethyl)phenyl]oxirane?
2-[2-(4-methylsulfanylphenoxy)propan-2-yl]-2-[4-(trifluoromethyl)phenyl]oxirane has a molecular weight of 368.42 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylsulfanylphenoxy)propan-2-yl]-2-[4-(trifluoromethyl)phenyl]oxirane is sourced from PubChem (CID 139613755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).