4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenol

C20H15F3OS — CID 71378328

IUPAC4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenol
SMILESOc1ccc(SCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C20H15F3OS/c21-20(22,23)17-6-4-15(5-7-17)16-3-1-2-14(12-16)13-25-19-10-8-18(24)9-11-19/h1-12,24H,13H2
InChIKeyYSBOYMZZCMTNJL-UHFFFAOYSA-N
MW360.40 g/mol
LogP6.37
Rot. Bonds4

About 4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenol

4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenol (PubChem CID 71378328) has the molecular formula C20H15F3OS and a molecular weight of 360.40 g/mol. Its IUPAC name is 4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenol.

Molecular Properties

Compound Name4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenol
PubChem CID71378328
Molecular FormulaC20H15F3OS
Molecular Weight360.40 g/mol
Exact Mass360.08
IUPAC Name4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenol
SMILESOc1ccc(SCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C20H15F3OS/c21-20(22,23)17-6-4-15(5-7-17)16-3-1-2-14(12-16)13-25-19-10-8-18(24)9-11-19/h1-12,24H,13H2
InChIKeyYSBOYMZZCMTNJL-UHFFFAOYSA-N
XLogP6.37
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.40
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenol?
The IUPAC name of 4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenol (CID 71378328) is 4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenol.
What is the SMILES notation for 4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenol?
The canonical SMILES for 4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenol is Oc1ccc(SCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1.
What is the InChIKey of 4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenol?
The InChIKey is YSBOYMZZCMTNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3OS/c21-20(22,23)17-6-4-15(5-7-17)16-3-1-2-14(12-16)13-25-19-10-8-18(24)9-11-19/h1-12,24H,13H2.
What are the key properties of 4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenol?
4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenol has a molecular weight of 360.40 g/mol, XLogP of 6.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenol is sourced from PubChem (CID 71378328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).