2-methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenol

C22H19F3OS — CID 69381969

IUPAC2-methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenol
SMILESCc1cc(SC(C)c2cccc(-c3ccc(C(F)(F)F)cc3)c2)ccc1O
InChIInChI=1S/C22H19F3OS/c1-14-12-20(10-11-21(14)26)27-15(2)17-4-3-5-18(13-17)16-6-8-19(9-7-16)22(23,24)25/h3-13,15,26H,1-2H3
InChIKeyZEEREHIFRFEEDL-UHFFFAOYSA-N
MW388.45 g/mol
LogP7.24
Rot. Bonds4

About 2-methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenol

2-methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenol (PubChem CID 69381969) has the molecular formula C22H19F3OS and a molecular weight of 388.45 g/mol. Its IUPAC name is 2-methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenol.

Molecular Properties

Compound Name2-methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenol
PubChem CID69381969
Molecular FormulaC22H19F3OS
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name2-methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenol
SMILESCc1cc(SC(C)c2cccc(-c3ccc(C(F)(F)F)cc3)c2)ccc1O
InChIInChI=1S/C22H19F3OS/c1-14-12-20(10-11-21(14)26)27-15(2)17-4-3-5-18(13-17)16-6-8-19(9-7-16)22(23,24)25/h3-13,15,26H,1-2H3
InChIKeyZEEREHIFRFEEDL-UHFFFAOYSA-N
XLogP7.24
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.45
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenol?
The IUPAC name of 2-methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenol (CID 69381969) is 2-methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenol.
What is the SMILES notation for 2-methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenol?
The canonical SMILES for 2-methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenol is Cc1cc(SC(C)c2cccc(-c3ccc(C(F)(F)F)cc3)c2)ccc1O.
What is the InChIKey of 2-methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenol?
The InChIKey is ZEEREHIFRFEEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3OS/c1-14-12-20(10-11-21(14)26)27-15(2)17-4-3-5-18(13-17)16-6-8-19(9-7-16)22(23,24)25/h3-13,15,26H,1-2H3.
What are the key properties of 2-methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenol?
2-methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenol has a molecular weight of 388.45 g/mol, XLogP of 7.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenol is sourced from PubChem (CID 69381969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).