1-[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-2-(2-hydroxyethylsulfanyl)ethanol

C25H28F6O4S — CID 87748141

IUPAC1-[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-2-(2-hydroxyethylsulfanyl)ethanol
SMILESC[C@@H](O[C@H]1OCCC(C(O)CSCCO)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H28F6O4S/c1-15(17-11-18(24(26,27)28)13-19(12-17)25(29,30)31)35-23-22(16-5-3-2-4-6-16)20(7-9-34-23)21(33)14-36-10-8-32/h2-6,11-13,15,20-23,32-33H,7-10,14H2,1H3/t15-,20?,21?,22?,23-/m1/s1
InChIKeyIJIBJXUWNLPHHI-ZEXPJQMKSA-N
MW538.55 g/mol
LogP6.03
Rot. Bonds9

About 1-[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-2-(2-hydroxyethylsulfanyl)ethanol

1-[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-2-(2-hydroxyethylsulfanyl)ethanol (PubChem CID 87748141) has the molecular formula C25H28F6O4S and a molecular weight of 538.55 g/mol. Its IUPAC name is 1-[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-2-(2-hydroxyethylsulfanyl)ethanol.

Molecular Properties

Compound Name1-[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-2-(2-hydroxyethylsulfanyl)ethanol
PubChem CID87748141
Molecular FormulaC25H28F6O4S
Molecular Weight538.55 g/mol
Exact Mass538.16
IUPAC Name1-[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-2-(2-hydroxyethylsulfanyl)ethanol
SMILESC[C@@H](O[C@H]1OCCC(C(O)CSCCO)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H28F6O4S/c1-15(17-11-18(24(26,27)28)13-19(12-17)25(29,30)31)35-23-22(16-5-3-2-4-6-16)20(7-9-34-23)21(33)14-36-10-8-32/h2-6,11-13,15,20-23,32-33H,7-10,14H2,1H3/t15-,20?,21?,22?,23-/m1/s1
InChIKeyIJIBJXUWNLPHHI-ZEXPJQMKSA-N
XLogP6.03
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.55
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-2-(2-hydroxyethylsulfanyl)ethanol?
The IUPAC name of 1-[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-2-(2-hydroxyethylsulfanyl)ethanol (CID 87748141) is 1-[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-2-(2-hydroxyethylsulfanyl)ethanol.
What is the SMILES notation for 1-[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-2-(2-hydroxyethylsulfanyl)ethanol?
The canonical SMILES for 1-[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-2-(2-hydroxyethylsulfanyl)ethanol is C[C@@H](O[C@H]1OCCC(C(O)CSCCO)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-2-(2-hydroxyethylsulfanyl)ethanol?
The InChIKey is IJIBJXUWNLPHHI-ZEXPJQMKSA-N. The full InChI is InChI=1S/C25H28F6O4S/c1-15(17-11-18(24(26,27)28)13-19(12-17)25(29,30)31)35-23-22(16-5-3-2-4-6-16)20(7-9-34-23)21(33)14-36-10-8-32/h2-6,11-13,15,20-23,32-33H,7-10,14H2,1H3/t15-,20?,21?,22?,23-/m1/s1.
What are the key properties of 1-[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-2-(2-hydroxyethylsulfanyl)ethanol?
1-[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-2-(2-hydroxyethylsulfanyl)ethanol has a molecular weight of 538.55 g/mol, XLogP of 6.03, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-2-(2-hydroxyethylsulfanyl)ethanol is sourced from PubChem (CID 87748141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).